MMsINC Database Search


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MMsINC code: MMs00004887

Type: Neutral
Formula: C₈H₆ClN

SMILES:

Clc1cc2[nH]ccc2cc1

InChI:

InChI=1/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.971 kcal/mol

Physical Properties
Molecular Weight: 151.596 g/mol	logS: -2.40907	SlogP: 2.8213	Reactive groups: 0

Topological Properties
Globularity: 2.78694e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09934	Sterimol/B3: 2.56351
Sterimol/B4: 5.34211	Sterimol/L: 10.7337

Surface and Volume Properties
Accessible surface: 318.733	Positive charged surface: 134.28	Negative charged surface: 178.068	Volume: 139.125
Hydrophobic surface: 267.376	Hydrophilic surface: 51.357

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.