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


PUBCHEM-ZINC05705136

 MMsINC code: MMs03354314
Type: Neutral
Formula: C16H12N4
SMILES:   n1nn(c2c1cccc2)C\C=C\c1ccc(cc1)C#N
InChI:   InChI=1/C16H12N4/c17-12-14-9-7-13(8-10-14)4-3-11-20-16-6-2-1-5-15(16)18-19-20/h1-10H,11H2/b4-3+

Download   format file 
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)=68.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.3 g/mol  logS: -3.67532  SlogP: 3.28278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631602  Sterimol/B1: 3.02757  Sterimol/B2: 3.54791  Sterimol/B3: 3.69955
  Sterimol/B4: 5.59447  Sterimol/L: 16.3381 
 
 Surface and Volume Properties
  Accessible surface: 513.582  Positive charged surface: 249.192  Negative charged surface: 264.39  Volume: 259.625
  Hydrophobic surface: 354.393  Hydrophilic surface: 159.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.