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


NCID-ZINC01693300

 MMsINC code: MMs02324827
Type: Neutral
Formula: C8H6N2O7
SMILES:   O(C(=O)C)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChI:   InChI=1/C8H6N2O7/c1-4(11)17-5-2-6(9(13)14)8(12)7(3-5)10(15)16/h2-3,12H,1H3

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)=81.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.143 g/mol  logS: -2.95691  SlogP: 1.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313758  Sterimol/B1: 2.62987  Sterimol/B2: 3.0234  Sterimol/B3: 5.24261
  Sterimol/B4: 5.44446  Sterimol/L: 11.5887 
 
 Surface and Volume Properties
  Accessible surface: 401.017  Positive charged surface: 160.272  Negative charged surface: 240.745  Volume: 180.75
  Hydrophobic surface: 171.551  Hydrophilic surface: 229.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.