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


PUBCHEM-ZINC04773428

 MMsINC code: MMs03168998
Type: Neutral
Formula: C12H8N6
SMILES:   [nH]1c2ncnc(N)c2nc1-c1ccc(cc1)C#N
InChI:   InChI=1/C12H8N6/c13-5-7-1-3-8(4-2-7)11-17-9-10(14)15-6-16-12(9)18-11/h1-4,6H,(H3,14,15,16,17,18)

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)=46.2919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.238 g/mol  logS: -4.54067  SlogP: 1.47378  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.67925e-07  Sterimol/B1: 2.09777  Sterimol/B2: 2.09794  Sterimol/B3: 2.79793
  Sterimol/B4: 5.08987  Sterimol/L: 15.3985 
 
 Surface and Volume Properties
  Accessible surface: 436.506  Positive charged surface: 275.373  Negative charged surface: 161.133  Volume: 216.875
  Hydrophobic surface: 190.312  Hydrophilic surface: 246.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.