MMsINC Database Search


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MMsINC code: MMs02097004

Type: Neutral
Formula: C₇H₅ClN₂

SMILES:

Clc1ncc(cc1)CC#N

InChI:

InChI=1/C7H5ClN2/c8-7-2-1-6(3-4-9)5-10-7/h1-2,5H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6006 kcal/mol

Physical Properties
Molecular Weight: 152.584 g/mol	logS: -1.58469	SlogP: 1.80105	Reactive groups: 0

Topological Properties
Globularity: 0.110385	Sterimol/B1: 2.36517	Sterimol/B2: 2.47347	Sterimol/B3: 3.94641
Sterimol/B4: 4.7448	Sterimol/L: 11.057

Surface and Volume Properties
Accessible surface: 323.813	Positive charged surface: 154.965	Negative charged surface: 168.848	Volume: 137.875
Hydrophobic surface: 224.367	Hydrophilic surface: 99.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.