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


NCID-ZINC05432873

 MMsINC code: MMs02461599
Type: Neutral
Formula: C6H4N4O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C/N=[N+]=[N-]
InChI:   InChI=1/C6H4N4O3/c7-9-8-4-3-5-1-2-6(13-5)10(11)12/h1-4H/b4-3-

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)=66.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.123 g/mol  logS: -2.65019  SlogP: 2.4688  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.41414e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 2.56315
  Sterimol/B4: 6.38678  Sterimol/L: 11.4868 
 
 Surface and Volume Properties
  Accessible surface: 360.916  Positive charged surface: 141.523  Negative charged surface: 219.394  Volume: 144.625
  Hydrophobic surface: 167.033  Hydrophilic surface: 193.883
 
 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.