MMsINC Database Search


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MMsINC code: MMs02352044

Type: Neutral
Formula: C₁₉H₁₃ClN₂

SMILES:

Clc1cc2c([nH]c(c2-c2ncccc2)-c2ccccc2)cc1

InChI:

InChI=1/C19H13ClN2/c20-14-9-10-16-15(12-14)18(17-8-4-5-11-21-17)19(22-16)13-6-2-1-3-7-13/h1-12,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0258 kcal/mol

Physical Properties
Molecular Weight: 304.78 g/mol	logS: -5.94129	SlogP: 5.5503	Reactive groups: 0

Topological Properties
Globularity: 0.0675194	Sterimol/B1: 2.82271	Sterimol/B2: 3.12133	Sterimol/B3: 3.62474
Sterimol/B4: 7.94805	Sterimol/L: 14.7176

Surface and Volume Properties
Accessible surface: 524.716	Positive charged surface: 265.048	Negative charged surface: 255.097	Volume: 291.125
Hydrophobic surface: 492.964	Hydrophilic surface: 31.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.