MMsINC Database Search


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MMsINC code: MMs00019647

Type: Neutral
Formula: C₁₀H₆N₂

SMILES:

n1ccc2c(cccc2)c1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4017 kcal/mol

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

Topological Properties
Globularity: 2.03904e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09873	Sterimol/B3: 3.82163
Sterimol/B4: 5.92099	Sterimol/L: 9.55971

Surface and Volume Properties
Accessible surface: 334.821	Positive charged surface: 173.861	Negative charged surface: 149.889	Volume: 153.25
Hydrophobic surface: 239.247	Hydrophilic surface: 95.574

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.