MMsINC Database Search


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MMsINC code: MMs00066109

Type: Neutral
Formula: C₁₀H₆N₂

SMILES:

n1cc2c(cc1)c(ccc2)C#N

InChI:

InChI=1/C10H6N2/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-5,7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8662 kcal/mol

Physical Properties
Molecular Weight: 154.172 g/mol	logS: -2.35555	SlogP: 2.10648	Reactive groups: 0

Topological Properties
Globularity: 1.99711e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09878	Sterimol/B3: 3.22848
Sterimol/B4: 6.65219	Sterimol/L: 9.66452

Surface and Volume Properties
Accessible surface: 333.097	Positive charged surface: 190.263	Negative charged surface: 131.763	Volume: 153.75
Hydrophobic surface: 245.493	Hydrophilic surface: 87.604

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.