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


PUBCHEM-ZINC06275895

 MMsINC code: MMs03653595
Type: Neutral
Formula: C19H16N4
SMILES:   n1c(cc(-c2ccc(cc2C)C)c(C#N)c1N)-c1ccncc1
InChI:   InChI=1/C19H16N4/c1-12-3-4-15(13(2)9-12)16-10-18(14-5-7-22-8-6-14)23-19(21)17(16)11-20/h3-10H,1-2H3,(H2,21,23)

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)=83.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.02107  SlogP: 3.88132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078224  Sterimol/B1: 3.34191  Sterimol/B2: 3.80196  Sterimol/B3: 4.31232
  Sterimol/B4: 7.22536  Sterimol/L: 15.9156 
 
 Surface and Volume Properties
  Accessible surface: 550.266  Positive charged surface: 345.659  Negative charged surface: 197.977  Volume: 297.875
  Hydrophobic surface: 403.289  Hydrophilic surface: 146.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.