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MMsINC code: MMs01529534

Type: Tautomer
Formula: C₁₅H₁₂Cl₂N₂

SMILES:

Clc1cc2nc(n(c2cc1)Cc1ccccc1)CCl

InChI:

InChI=1/C15H12Cl2N2/c16-9-15-18-13-8-12(17)6-7-14(13)19(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3932 kcal/mol

Physical Properties
Molecular Weight: 291.181 g/mol	logS: -4.77144	SlogP: 5.0096	Reactive groups: 1

Topological Properties
Globularity: 0.133102	Sterimol/B1: 2.39362	Sterimol/B2: 3.27955	Sterimol/B3: 4.66845
Sterimol/B4: 7.15755	Sterimol/L: 13.5431

Surface and Volume Properties
Accessible surface: 476.452	Positive charged surface: 213.609	Negative charged surface: 262.844	Volume: 261.25
Hydrophobic surface: 382.939	Hydrophilic surface: 93.513

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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Parent related molecule:

MMs01529533
ENAMINE-ZINC03888492