MMsINC Database Search


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MMsINC code: MMs00012942

Type: Neutral
Formula: C₈H₆ClNO

SMILES:

Clc1cc(OCC#N)ccc1

InChI:

InChI=1/C8H6ClNO/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4469 kcal/mol

Physical Properties
Molecular Weight: 167.595 g/mol	logS: -2.54692	SlogP: 2.24238	Reactive groups: 0

Topological Properties
Globularity: 0.0165082	Sterimol/B1: 2.37305	Sterimol/B2: 2.37706	Sterimol/B3: 2.86949
Sterimol/B4: 6.03679	Sterimol/L: 11.8384

Surface and Volume Properties
Accessible surface: 352.168	Positive charged surface: 159.147	Negative charged surface: 193.02	Volume: 153.375
Hydrophobic surface: 249.179	Hydrophilic surface: 102.989

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.