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


PUBCHEM-ZINC02149898

 MMsINC code: MMs02876964
Type: Neutral
Formula: C6H4N2O7
SMILES:   Oc1c(O)c([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI:   InChI=1/C6H4N2O7/c9-4-2(7(12)13)1-3(8(14)15)5(10)6(4)11/h1,9-11H

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)=84.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.105 g/mol  logS: -1.87949  SlogP: 0.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172852  Sterimol/B1: 2.097  Sterimol/B2: 2.37218  Sterimol/B3: 3.07555
  Sterimol/B4: 5.89946  Sterimol/L: 10.6886 
 
 Surface and Volume Properties
  Accessible surface: 348.82  Positive charged surface: 141.411  Negative charged surface: 207.409  Volume: 145.875
  Hydrophobic surface: 67.7147  Hydrophilic surface: 281.1053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.