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


PUBCHEM-ZINC06119174

 MMsINC code: MMs03548134
Type: Neutral
Formula: C8H6N4O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\n1nccc1
InChI:   InChI=1/C8H6N4O3/c13-12(14)8-3-2-7(15-8)6-10-11-5-1-4-9-11/h1-6H/b10-6+

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)=38.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.161 g/mol  logS: -2.57513  SlogP: 1.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.42421e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09804  Sterimol/B3: 3.75672
  Sterimol/B4: 4.74562  Sterimol/L: 14.226 
 
 Surface and Volume Properties
  Accessible surface: 407.23  Positive charged surface: 199.054  Negative charged surface: 208.177  Volume: 172.75
  Hydrophobic surface: 220.999  Hydrophilic surface: 186.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.