MMsINC Database Search


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MMsINC code: MMs00005722

Type: Neutral
Formula: C₇H₈ClN

SMILES:

Clc1cc(C)c(N)cc1

InChI:

InChI=1/C7H8ClN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3129 kcal/mol

Physical Properties
Molecular Weight: 141.601 g/mol	logS: -2.00052	SlogP: 2.23062	Reactive groups: 0

Topological Properties
Globularity: 0.0270716	Sterimol/B1: 2.10156	Sterimol/B2: 2.51222	Sterimol/B3: 2.71296
Sterimol/B4: 5.16723	Sterimol/L: 9.40936

Surface and Volume Properties
Accessible surface: 314.684	Positive charged surface: 157.956	Negative charged surface: 156.728	Volume: 135.25
Hydrophobic surface: 263.272	Hydrophilic surface: 51.412

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.