MMsINC Database Search


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MMsINC code: MMs00004479

Type: Neutral
Formula: C₁₂H₈ClNO

SMILES:

Clc1ccc(cc1)C(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4548 kcal/mol

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

Topological Properties
Globularity: 0.035692	Sterimol/B1: 2.35879	Sterimol/B2: 2.92313	Sterimol/B3: 2.97396
Sterimol/B4: 5.39509	Sterimol/L: 13.4277

Surface and Volume Properties
Accessible surface: 402.355	Positive charged surface: 208.312	Negative charged surface: 194.044	Volume: 196.625
Hydrophobic surface: 350.956	Hydrophilic surface: 51.399

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.