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Drybench
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Drybench Molecule.

Draw, paste or name a small molecule to inspect its descriptors, drug-likeness rules and structural alerts. Compare it with approved small molecules, with the methods and limitations shown.

Open the appTry with example dataRead the methods

Example data: Imatinib. ChEMBL 37, CHEMBL941 (CC BY-SA 3.0)

  • Free to use
  • Runs in your browser
  • Transparent methods

Illustration · Explore the real workspace below

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chemistry engine about 2.4 MB on first use

What you can do with it

  • Structure editor

    Draw with the OpenChemLib editor, paste a SMILES or type a drug name; a name outside the library is looked up on PubChem.

  • QED, Ro5 and PAINS

    Lipinski's rule of 5 and Veber's rules with the reason for each result, QED with its eight inputs, and PAINS alerts with the matching atoms shaded and how many approved drugs match too.

  • 3D conformer

    One seeded conformer minimised with MMFF94s+ and drawn in 3D, with notes on what a single conformer cannot tell you.

  • Similar approved drugs

    The ten most similar approved drugs by Morgan fingerprint, with approval year, routes, withdrawal flags and a link to ChEMBL.

  • Chemical-space map

    Where the molecule sits among 2,197 approved drugs on a map of nine properties, coloured by the routes each drug is given by.

  • Standard descriptors

    Molecular weight, exact mass, Crippen logP, TPSA, donors, acceptors, rotatable bonds, rings, Fsp3, heavy atoms and charge, with the formula and canonical SMILES.

  • Scope stated

    Salts, mixtures, metal complexes and undefined stereocentres are flagged, and the rules are withheld for molecules they were never fitted to.

  • Engine in a worker

    RDKit.js runs as WebAssembly in a Web Worker, so the page stays responsive and no structure is sent anywhere to be computed.

Start with a worked example

Explore a configured workflow with its starting data and methods ready to inspect.

  • Reference inputs

    Chemical Structure Sketcher to Canonical SMILES Online

    Inspect and edit an interactive chemical structure in your browser, pre-loaded with an imatinib reference. Read canonical SMILES, identifiers and properties.

    Starting data: Imatinib parent structure from ChEMBL 37

    Explore example
  • Reference inputs

    Lipinski Rule of Five Calculator and bRo5 Inspection

    Explore interactive drug-likeness descriptors in your browser, pre-loaded with a tacrolimus reference. Inspect rule-of-five limits and beyond-rule exceptions.

    Starting data: Tacrolimus anhydrous parent structure

    Explore example
  • Reference inputs

    TPSA and Crippen cLogP Molecular Property Calculator

    Calculate interactive molecular properties in your browser, pre-loaded with a sildenafil reference. Inspect TPSA, Crippen logP and their methodological limits.

    Starting data: Sildenafil parent structure

    Explore example
  • Reference inputs

    CNS Property Inspector and MPO Methodology Reference

    Inspect interactive CNS-relevant descriptors in your browser, pre-loaded with a lorlatinib reference. Read MPO assumptions; no BBB prediction is calculated.

    Starting data: Lorlatinib parent structure for property inspection

    Explore example
More examples (12)

See the evidence behind the answer.

Explore the methods and sources behind the tools.

Read the methods
Where every panel's data comes from
  • ChEMBL 37
    ChEMBL 37CC BY-SA 3.0

    Approved small-molecule drugs: structures, names, ChEMBL approval years (first_approval), withdrawal flags and route-of-administration flags (oral, parenteral, topical), which colour the map. The derived library file is shared under the same licence.

    ChEMBL, release 37 (1 May 2026), EMBL-EBI. Mendez D et al. ChEMBL: towards direct deposition of bioassay data. Nucleic Acids Res 2019;47:D930-D940. Zdrazil B et al. Nucleic Acids Res 2024;52:D1180-D1192. doi:10.6019/CHEMBL.database.37

  • PubChem PUG REST (NCBI)
    PubChem PUG REST (NCBI)No NCBI restrictions; depositor terms may apply

    Looks up a structure by name when the name is not in the library, and supplies attributed compound descriptions for selected public CIDs. Live descriptions are briefly cached by public identifier with their retrieval time; they are not part of a recorded result. NCBI places no restrictions on the data, but some depositors may claim rights (see NCBI's disclaimer and copyright notice, linked beside every PubChem result).

    PubChem, National Center for Biotechnology Information (NLM/NIH). Kim S et al. PubChem 2025 update. Nucleic Acids Res 2025;53:D1516-D1525.

  • RDKit and RDKit.js 2026.03.6
    RDKit and RDKit.js 2026.03.6BSD-3-Clause

    Descriptors, depictions, fingerprints and substructure search in the browser; QED.py and the PAINS filter definitions ported from it.

    Copyright (c) 2006-2015, Rational Discovery LLC, Greg Landrum, and Julie Penzotti and others; QED.py copyright (c) 2009-2017, Novartis Institutes for BioMedical Research Inc.

    QED noticeThird-party notices

  • InChI (bundled in RDKit.js)
    InChI (bundled in RDKit.js)MIT

    Standard InChIKeys, to compare identity after separate fragment selection, with only the tautomer classes Standard InChI normalises.

    Copyright (c) 2024 InChI Project.

  • OpenChemLib JS 9.25.0
    OpenChemLib JS 9.25.0BSD-3-Clause

    Structure editor, 3D conformer generation and MMFF94s+ minimisation, including its torsion and force-field tables.

    Copyright (c) 2015-2017, cheminfo.

    Third-party notices

  • 3Dmol.js 2.5.5
    3Dmol.js 2.5.5BSD-3-Clause

    3D display of the conformer.

    Copyright (c) 2014, University of Pittsburgh and contributors. Rego N, Koes D. 3Dmol.js: molecular visualization with WebGL. Bioinformatics 2015;31:1322-1324.

  • QED: Bickerton et al. 2012
    QED: Bickerton et al. 2012Method (cited)

    Quantitative estimate of drug-likeness. Nat Chem 2012;4:90-98.

  • PAINS: Baell and Holloway 2010
    PAINS: Baell and Holloway 2010Method (cited)

    Pan-assay interference substructure filters. J Med Chem 2010;53:2719-2740.

  • Rule of 5 and Veber's rules
    Rule of 5 and Veber's rulesMethods (cited)

    Lipinski et al. Adv Drug Deliv Rev 1997;23:3-25, reprinted 2001;46:3-26. Veber et al. J Med Chem 2002;45:2615-2623.

  • Crippen logP, TPSA and Morgan fingerprints
    Crippen logP, TPSA and Morgan fingerprintsMethods (cited)

    Wildman SA, Crippen GM. J Chem Inf Comput Sci 1999;39:868-873 (logP). Ertl P, Rohde B, Selzer P. J Med Chem 2000;43:3714-3717 (topological polar surface area). Rogers D, Hahn M. J Chem Inf Model 2010;50:742-754 (extended-connectivity fingerprints, which Morgan fingerprints implement).

  • NIH Global Substance Registration System
    NIH Global Substance Registration SystemCited public substance identity facts

    The complete chemical definition explicitly linked to retatrutide's UNII record, including modified residues and stereochemistry. Shipped locally; the source identifiers and retrieval date accompany the structure.

    NCATS / FDA Global Substance Registration System, UNII NOP2Y096GV, alternate chemical definition 210e2d2c-6b8e-4b0d-b432-20057541f324, version 1, retrieved 8 October 2026.

Where it runs and what it sends

Public data hosts declared for this app: pubchem.ncbi.nlm.nih.gov and www.ebi.ac.uk.

Anything in the address bar before the # (a search, a SMILES, an accession or a step) is sent to this site's host when a page loads or a link is opened; anything after the # is not sent.

Not used, by licence:

  • DrugBank. Its licence is non-commercial; the drug library is built from ChEMBL instead.
  • WHO ATC index. Its terms do not allow copying or distribution for commercial purposes; the map is coloured by ChEMBL's route flags instead.
  • Open Babel. Its GPL licence would extend to the app's own code once shipped in the browser.

Some data shipped with this app is share-alike (CC BY-SA): files derived from it keep that licence.

Third-party notices

Built for research and education. The tools have not been validated for regulated use. Read the regulatory position

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