MMsINC Database Search


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MMsINC code: MMs03451637

Type: Neutral
Formula: C₉H₇ClN₂

SMILES:

Clc1nccc2c1cccc2N

InChI:

InChI=1/C9H7ClN2/c10-9-7-2-1-3-8(11)6(7)4-5-12-9/h1-5H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3874 kcal/mol

Physical Properties
Molecular Weight: 178.622 g/mol	logS: -2.77105	SlogP: 2.4704	Reactive groups: 0

Topological Properties
Globularity: 3.18467e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09824	Sterimol/B3: 3.00446
Sterimol/B4: 5.74633	Sterimol/L: 9.3887

Surface and Volume Properties
Accessible surface: 340.15	Positive charged surface: 170.09	Negative charged surface: 158.989	Volume: 159.5
Hydrophobic surface: 264.81	Hydrophilic surface: 75.34

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.