MMsINC Database Search


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MMsINC code: MMs02333670

Type: Neutral
Formula: C₉H₈ClN

SMILES:

Clc1cc2[nH]c(cc2cc1)C

InChI:

InChI=1/C9H8ClN/c1-6-4-7-2-3-8(10)5-9(7)11-6/h2-5,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6093 kcal/mol

Physical Properties
Molecular Weight: 165.623 g/mol	logS: -2.72246	SlogP: 3.12972	Reactive groups: 0

Topological Properties
Globularity: 0.0135808	Sterimol/B1: 2.09996	Sterimol/B2: 2.51217	Sterimol/B3: 3.80309
Sterimol/B4: 4.11171	Sterimol/L: 11.5887

Surface and Volume Properties
Accessible surface: 350.874	Positive charged surface: 164.319	Negative charged surface: 180.991	Volume: 156.25
Hydrophobic surface: 322.297	Hydrophilic surface: 28.577

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.