logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04773495

MMsINC code: MMs02403350

Type: Neutral
Formula: C15H12N2
SMILES:   Nc1cc(ccc1)\C=C(/C#N)\c1ccccc1
InChI:   InChI=1/C15H12N2/c16-11-14(13-6-2-1-3-7-13)9-12-5-4-8-15(17)10-12/h1-10H,17H2/b14-9-

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=75.4411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.275 g/mol  logS: -3.74  SlogP: 3.33298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243837  Sterimol/B1: 2.48001  Sterimol/B2: 3.37968  Sterimol/B3: 4.11408
  Sterimol/B4: 7.66526  Sterimol/L: 10.6034 
 
 Surface and Volume Properties
  Accessible surface: 434.628  Positive charged surface: 251.879  Negative charged surface: 182.749  Volume: 229.5
  Hydrophobic surface: 308.265  Hydrophilic surface: 126.363
 
 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.