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


NCID-ZINC01675941

 MMsINC code: MMs02311228
Type: Neutral
Formula: C12H8N2O4
SMILES:   O=[N+]([O-])c1cc(ccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N2O4/c15-13(16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)14(17)18/h1-8H

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)=89.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.206 g/mol  logS: -5.39172  SlogP: 3.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.4437e-07  Sterimol/B1: 2.09727  Sterimol/B2: 2.10275  Sterimol/B3: 2.48105
  Sterimol/B4: 6.48736  Sterimol/L: 14.3732 
 
 Surface and Volume Properties
  Accessible surface: 429.592  Positive charged surface: 133.703  Negative charged surface: 284.818  Volume: 208.25
  Hydrophobic surface: 263.406  Hydrophilic surface: 166.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.