MMsINC Database Search


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MMsINC code: MMs00020854

Type: Neutral
Formula: C₁₀H₆N₂

SMILES:

n1cc2c(cc1C#N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6747 kcal/mol

Physical Properties
Molecular Weight: 154.172 g/mol	logS: -2.50847	SlogP: 2.10648	Reactive groups: 0

Topological Properties
Globularity: 1.40757e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09893	Sterimol/B3: 2.9477
Sterimol/B4: 5.41541	Sterimol/L: 11.9194

Surface and Volume Properties
Accessible surface: 342.237	Positive charged surface: 179.301	Negative charged surface: 151.864	Volume: 156
Hydrophobic surface: 239.401	Hydrophilic surface: 102.836

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.