MMsINC Database Search


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MMsINC code: MMs02228849

Type: Neutral
Formula: C₁₂H₈ClNO

SMILES:

Clc1cc(ccc1)C(=O)c1ccncc1

InChI:

InChI=1/C12H8ClNO/c13-11-3-1-2-10(8-11)12(15)9-4-6-14-7-5-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3876 kcal/mol

Physical Properties
Molecular Weight: 217.655 g/mol	logS: -2.93384	SlogP: 2.966	Reactive groups: 0

Topological Properties
Globularity: 0.037044	Sterimol/B1: 2.097	Sterimol/B2: 2.58727	Sterimol/B3: 3.31326
Sterimol/B4: 5.64374	Sterimol/L: 13.2404

Surface and Volume Properties
Accessible surface: 404.571	Positive charged surface: 209.454	Negative charged surface: 195.117	Volume: 197.875
Hydrophobic surface: 354.248	Hydrophilic surface: 50.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.