MMsINC Database Search


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

MMsINC code: MMs02138145

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

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

InChI:

InChI=1/C11H10N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7458 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.40057	SlogP: 2.54237	Reactive groups: 0

Topological Properties
Globularity: 0.0671292	Sterimol/B1: 2.50808	Sterimol/B2: 2.64114	Sterimol/B3: 3.96144
Sterimol/B4: 5.87526	Sterimol/L: 10.6315

Surface and Volume Properties
Accessible surface: 375.326	Positive charged surface: 209.604	Negative charged surface: 160.727	Volume: 177
Hydrophobic surface: 266.126	Hydrophilic surface: 109.2

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.