MMsINC Database Search


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MMsINC code: MMs03495153

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4333 kcal/mol

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

Topological Properties
Globularity: 0.166428	Sterimol/B1: 2.38754	Sterimol/B2: 3.68903	Sterimol/B3: 3.89563
Sterimol/B4: 5.32984	Sterimol/L: 11.216

Surface and Volume Properties
Accessible surface: 358.962	Positive charged surface: 157.003	Negative charged surface: 201.959	Volume: 161
Hydrophobic surface: 269.58	Hydrophilic surface: 89.382

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.