MMsINC Database Search


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MMsINC code: MMs00005535

Type: Neutral
Formula: C₉H₆N₂

SMILES:

[nH]1c2c(cc(cc2)C#N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7184 kcal/mol

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

Topological Properties
Globularity: 3.01153e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09885	Sterimol/B3: 3.01814
Sterimol/B4: 4.9981	Sterimol/L: 11.5188

Surface and Volume Properties
Accessible surface: 327.002	Positive charged surface: 161.886	Negative charged surface: 159.03	Volume: 142
Hydrophobic surface: 195.574	Hydrophilic surface: 131.428

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.