MMsINC Database Search


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MMsINC code: MMs00267371

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

[nH]1c2c(cccc2)c(CCC#N)c1C

InChI:

InChI=1/C12H12N2/c1-9-10(6-4-8-13)11-5-2-3-7-12(11)14-9/h2-3,5,7,14H,4,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4983 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.28249	SlogP: 2.93247	Reactive groups: 0

Topological Properties
Globularity: 0.0625976	Sterimol/B1: 2.33155	Sterimol/B2: 2.5501	Sterimol/B3: 2.95716
Sterimol/B4: 6.99403	Sterimol/L: 12.5138

Surface and Volume Properties
Accessible surface: 404.207	Positive charged surface: 238.976	Negative charged surface: 160.236	Volume: 194.375
Hydrophobic surface: 294.939	Hydrophilic surface: 109.268

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.