MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02853450

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

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

InChI:

InChI=1/C12H10N2/c1-10(7-11(8-13)9-14)12-5-3-2-4-6-12/h2-7,10H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2441 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -3.51873	SlogP: 2.76367	Reactive groups: 0

Topological Properties
Globularity: 0.272601	Sterimol/B1: 2.32444	Sterimol/B2: 2.42106	Sterimol/B3: 5.70356
Sterimol/B4: 6.43692	Sterimol/L: 11.9236

Surface and Volume Properties
Accessible surface: 410.19	Positive charged surface: 208.819	Negative charged surface: 201.371	Volume: 193.625
Hydrophobic surface: 238.535	Hydrophilic surface: 171.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.