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


CHEMBRIDGE-ZINC00128278

 MMsINC code: MMs00590012
Type: Neutral
Formula: C8H9N5O2
SMILES:   O=[N+]([O-])c1ccccc1\C=N\NC(N)=N
InChI:   InChI=1/C8H9N5O2/c9-8(10)12-11-5-6-3-1-2-4-7(6)13(14)15/h1-5H,(H4,9,10,12)/b11-5+

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)=44.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -2.70845  SlogP: 0.41177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00183195  Sterimol/B1: 2.097  Sterimol/B2: 2.18758  Sterimol/B3: 2.55827
  Sterimol/B4: 6.74472  Sterimol/L: 13.1186 
 
 Surface and Volume Properties
  Accessible surface: 398.157  Positive charged surface: 212.794  Negative charged surface: 185.363  Volume: 180.5
  Hydrophobic surface: 159.574  Hydrophilic surface: 238.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.