MMsINC Database Search


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MMsINC code: MMs02673723

Type: Neutral
Formula: C₁₃H₁₂N₂

SMILES:

N#CC(=C(CCC)c1ccccc1)C#N

InChI:

InChI=1/C13H12N2/c1-2-6-13(12(9-14)10-15)11-7-4-3-5-8-11/h3-5,7-8H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4625 kcal/mol

Physical Properties
Molecular Weight: 196.253 g/mol	logS: -3.98943	SlogP: 3.28747	Reactive groups: 0

Topological Properties
Globularity: 0.122351	Sterimol/B1: 2.57637	Sterimol/B2: 2.78593	Sterimol/B3: 3.59502
Sterimol/B4: 6.67866	Sterimol/L: 11.4658

Surface and Volume Properties
Accessible surface: 422.305	Positive charged surface: 228.717	Negative charged surface: 193.588	Volume: 211.25
Hydrophobic surface: 270.453	Hydrophilic surface: 151.852

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.