MMsINC Database Search


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MMsINC code: MMs00007898

Type: Neutral
Formula: C₈H₆ClN

SMILES:

Clc1c2c([nH]cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.737 kcal/mol

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

Topological Properties
Globularity: 3.21159e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09819	Sterimol/B3: 3.25309
Sterimol/B4: 5.87954	Sterimol/L: 9.53905

Surface and Volume Properties
Accessible surface: 316.018	Positive charged surface: 134.399	Negative charged surface: 175.808	Volume: 139.25
Hydrophobic surface: 263.7	Hydrophilic surface: 52.318

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.