MMsINC Database Search


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MMsINC code: MMs03781224

Type: Neutral
Formula: C₁₄H₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C14H9Cl2NO/c1-8-2-5-12-13(6-8)18-14(17-12)10-4-3-9(15)7-11(10)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2404 kcal/mol

Physical Properties
Molecular Weight: 278.138 g/mol	logS: -6.64305	SlogP: 5.11002	Reactive groups: 0

Topological Properties
Globularity: 0.00419326	Sterimol/B1: 2.10269	Sterimol/B2: 2.5122	Sterimol/B3: 3.89173
Sterimol/B4: 5.17384	Sterimol/L: 16.0647

Surface and Volume Properties
Accessible surface: 478.646	Positive charged surface: 209.257	Negative charged surface: 269.39	Volume: 239.625
Hydrophobic surface: 447.827	Hydrophilic surface: 30.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.