MMsINC Database Search


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MMsINC code: MMs00011377

Type: Neutral
Formula: C₁₂H₉N

SMILES:

N#CCc1c2c(ccc1)cccc2

InChI:

InChI=1/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6908 kcal/mol

Physical Properties
Molecular Weight: 167.211 g/mol	logS: -3.67516	SlogP: 2.90585	Reactive groups: 0

Topological Properties
Globularity: 0.0717541	Sterimol/B1: 2.55339	Sterimol/B2: 3.53737	Sterimol/B3: 3.83181
Sterimol/B4: 5.70361	Sterimol/L: 10.21

Surface and Volume Properties
Accessible surface: 367.628	Positive charged surface: 186.177	Negative charged surface: 171.512	Volume: 177.5
Hydrophobic surface: 294.737	Hydrophilic surface: 72.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.