MMsINC Database Search


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MMsINC code: MMs02246580

Type: Neutral
Formula: C₉H₆ClN

SMILES:

Clc1c2c(ccc1)cncc2

InChI:

InChI=1/C9H6ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6799 kcal/mol

Physical Properties
Molecular Weight: 163.607 g/mol	logS: -2.73891	SlogP: 2.8882	Reactive groups: 0

Topological Properties
Globularity: 3.08876e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09898	Sterimol/B3: 3.6942
Sterimol/B4: 5.70157	Sterimol/L: 9.87754

Surface and Volume Properties
Accessible surface: 323.963	Positive charged surface: 166.774	Negative charged surface: 146.118	Volume: 150.75
Hydrophobic surface: 308.192	Hydrophilic surface: 15.771

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.