MMsINC Database Search


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MMsINC code: MMs00004488

Type: Neutral
Formula: C₉H₆N₂

SMILES:

[nH]1cc(c2c1cccc2)C#N

InChI:

InChI=1/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1749 kcal/mol

Physical Properties
Molecular Weight: 142.161 g/mol	logS: -2.02571	SlogP: 2.03958	Reactive groups: 0

Topological Properties
Globularity: 1.7889e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09902	Sterimol/B3: 3.04438
Sterimol/B4: 5.21273	Sterimol/L: 10.3298

Surface and Volume Properties
Accessible surface: 327.936	Positive charged surface: 163.57	Negative charged surface: 158.522	Volume: 142.625
Hydrophobic surface: 199.722	Hydrophilic surface: 128.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.