MMsINC Database Search


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MMsINC code: MMs02818626

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1c2c(cccc2)c(cc1)CCC#N

InChI:

InChI=1/C12H10N2/c13-8-3-4-10-7-9-14-12-6-2-1-5-11(10)12/h1-2,5-7,9H,3-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6151 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -2.26774	SlogP: 2.69095	Reactive groups: 0

Topological Properties
Globularity: 0.0616569	Sterimol/B1: 2.55954	Sterimol/B2: 2.58886	Sterimol/B3: 2.97871
Sterimol/B4: 7.30619	Sterimol/L: 12.1202

Surface and Volume Properties
Accessible surface: 387.298	Positive charged surface: 229.877	Negative charged surface: 152.742	Volume: 187.625
Hydrophobic surface: 286.102	Hydrophilic surface: 101.196

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.