MMsINC Database Search


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MMsINC code: MMs03505146

Type: Neutral
Formula: C₉H₈ClN

SMILES:

Clc1ccc(cc1)C(C#N)C

InChI:

InChI=1/C9H8ClN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3999 kcal/mol

Physical Properties
Molecular Weight: 165.623 g/mol	logS: -2.73334	SlogP: 2.96708	Reactive groups: 0

Topological Properties
Globularity: 0.166343	Sterimol/B1: 2.38967	Sterimol/B2: 3.68439	Sterimol/B3: 3.9006
Sterimol/B4: 5.33203	Sterimol/L: 11.2169

Surface and Volume Properties
Accessible surface: 356.028	Positive charged surface: 158.519	Negative charged surface: 197.509	Volume: 161
Hydrophobic surface: 268.098	Hydrophilic surface: 87.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.