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


ASINEX-ZINC00063579

 MMsINC code: MMs00067586
Type: Neutral
Formula: C14H7N5
SMILES:   n1nn(c2c1cccc2)-c1cc(C#N)c(cc1)C#N
InChI:   InChI=1/C14H7N5/c15-8-10-5-6-12(7-11(10)9-16)19-14-4-2-1-3-13(14)17-18-19/h1-7H

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)=69.4938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.245 g/mol  logS: -3.57639  SlogP: 2.16387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251459  Sterimol/B1: 2.61786  Sterimol/B2: 3.002  Sterimol/B3: 3.49834
  Sterimol/B4: 4.64865  Sterimol/L: 14.5067 
 
 Surface and Volume Properties
  Accessible surface: 451.085  Positive charged surface: 182.916  Negative charged surface: 268.169  Volume: 228.625
  Hydrophobic surface: 249.006  Hydrophilic surface: 202.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.