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


PUBCHEM-ZINC06095119

 MMsINC code: MMs03541187
Type: Neutral
Formula: C8H6N2O3
SMILES:   O=N\C=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C8H6N2O3/c11-9-6-5-7-3-1-2-4-8(7)10(12)13/h1-6H/b6-5+

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)=57.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.147 g/mol  logS: -2.84866  SlogP: 2.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114735  Sterimol/B1: 2.27322  Sterimol/B2: 2.48783  Sterimol/B3: 2.55206
  Sterimol/B4: 6.76736  Sterimol/L: 11.4298 
 
 Surface and Volume Properties
  Accessible surface: 350.472  Positive charged surface: 126.405  Negative charged surface: 224.067  Volume: 153.25
  Hydrophobic surface: 277.253  Hydrophilic surface: 73.219
 
 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.