MMsINC Database Search


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MMsINC code: MMs01247675

Type: Neutral
Formula: C₉H₈ClN

SMILES:

ClC(Cc1ccccc1)C#N

InChI:

InChI=1/C9H8ClN/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9H,6H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4029 kcal/mol

Physical Properties
Molecular Weight: 165.623 g/mol	logS: -2.56256	SlogP: 2.77995	Reactive groups: 0

Topological Properties
Globularity: 0.085249	Sterimol/B1: 3.00892	Sterimol/B2: 3.24476	Sterimol/B3: 3.64215
Sterimol/B4: 3.67008	Sterimol/L: 12.0058

Surface and Volume Properties
Accessible surface: 353.825	Positive charged surface: 160.297	Negative charged surface: 193.528	Volume: 159.875
Hydrophobic surface: 224.246	Hydrophilic surface: 129.579

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.