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


CHEMBRIDGE-ZINC02170217

 MMsINC code: MMs00703331
Type: Neutral
Formula: C6H4N2O6
SMILES:   Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1O
InChI:   InChI=1/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H

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)=67.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.106 g/mol  logS: -2.24144  SlogP: 0.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133496  Sterimol/B1: 2.097  Sterimol/B2: 2.31557  Sterimol/B3: 3.69545
  Sterimol/B4: 5.74873  Sterimol/L: 10.4289 
 
 Surface and Volume Properties
  Accessible surface: 341.895  Positive charged surface: 125.53  Negative charged surface: 216.365  Volume: 141.5
  Hydrophobic surface: 91.3883  Hydrophilic surface: 250.5067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.