MMsINC Database Search


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MMsINC code: MMs01251472

Type: Neutral
Formula: C₈H₈N₂

SMILES:

Nc1cc(ccc1)CC#N

InChI:

InChI=1/C8H8N2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6H,4,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8687 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.51816	SlogP: 1.33485	Reactive groups: 0

Topological Properties
Globularity: 0.0865074	Sterimol/B1: 2.54112	Sterimol/B2: 2.58403	Sterimol/B3: 3.741
Sterimol/B4: 5.44968	Sterimol/L: 10.077

Surface and Volume Properties
Accessible surface: 326.814	Positive charged surface: 197.723	Negative charged surface: 129.091	Volume: 139.75
Hydrophobic surface: 189.18	Hydrophilic surface: 137.634

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.