MMsINC Database Search


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MMsINC code: MMs00023083

Type: Neutral
Formula: C₈H₈N₂

SMILES:

Nc1ccc(cc1C)C#N

InChI:

InChI=1/C8H8N2/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.566 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -1.61716	SlogP: 1.4489	Reactive groups: 0

Topological Properties
Globularity: 0.0212114	Sterimol/B1: 2.10125	Sterimol/B2: 2.40346	Sterimol/B3: 2.51211
Sterimol/B4: 5.75955	Sterimol/L: 10.2992

Surface and Volume Properties
Accessible surface: 321.621	Positive charged surface: 185.844	Negative charged surface: 135.776	Volume: 139.75
Hydrophobic surface: 192.264	Hydrophilic surface: 129.357

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.