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


PUBCHEM-ZINC05829544

 MMsINC code: MMs03404635
Type: Ionized
Formula: C4H5N2O7-
SMILES:   OC(CC([N+](=O)[O-])[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C4H6N2O7/c7-2(4(8)9)1-3(5(10)11)6(12)13/h2-3,7H,1H2,(H,8,9)/p-1/t2-/m0/s1

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)=7.86576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.091 g/mol  logS: -1.24821  SlogP: -2.6332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167217  Sterimol/B1: 2.93001  Sterimol/B2: 3.22074  Sterimol/B3: 3.22916
  Sterimol/B4: 4.66081  Sterimol/L: 10.2469 
 
 Surface and Volume Properties
  Accessible surface: 325.198  Positive charged surface: 97.7665  Negative charged surface: 227.432  Volume: 132.75
  Hydrophobic surface: 58.2997  Hydrophilic surface: 266.8983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03404634
PUBCHEM-ZINC05829544