MMsINC Database Search


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MMsINC code: MMs00020781

Type: Neutral
Formula: C₇H₆N₂

SMILES:

n1cc(C#N)c(cc1)C

InChI:

InChI=1/C7H6N2/c1-6-2-3-9-5-7(6)4-8/h2-3,5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7058 kcal/mol

Physical Properties
Molecular Weight: 118.139 g/mol	logS: -0.95159	SlogP: 1.2617	Reactive groups: 0

Topological Properties
Globularity: 0.0360642	Sterimol/B1: 2.10115	Sterimol/B2: 2.5121	Sterimol/B3: 2.55803
Sterimol/B4: 5.46102	Sterimol/L: 8.8374

Surface and Volume Properties
Accessible surface: 296.516	Positive charged surface: 189.075	Negative charged surface: 107.441	Volume: 123.125
Hydrophobic surface: 210.071	Hydrophilic surface: 86.445

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.