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


ENAMINE-ZINC03096058

 MMsINC code: MMs01290121
Type: Neutral
Formula: C6H4N4O3
SMILES:   On1nnc2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C6H4N4O3/c11-9-6-2-1-4(10(12)13)3-5(6)7-8-9/h1-3,11H

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)=37.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.123 g/mol  logS: -1.56135  SlogP: 0.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00639211  Sterimol/B1: 2.14931  Sterimol/B2: 2.1617  Sterimol/B3: 2.45392
  Sterimol/B4: 5.18938  Sterimol/L: 10.8694 
 
 Surface and Volume Properties
  Accessible surface: 328.434  Positive charged surface: 109.439  Negative charged surface: 218.994  Volume: 136.875
  Hydrophobic surface: 119.566  Hydrophilic surface: 208.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.