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


ASINEX-ZINC03909527

 MMsINC code: MMs00294516
Type: Ionized
Formula: C5H3N4O6-
SMILES:   O=C([O-])Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-]
InChI:   InChI=1/C5H4N4O6/c10-4(11)2-7-1-3(8(12)13)6-5(7)9(14)15/h1H,2H2,(H,10,11)/p-1

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)=56.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.101 g/mol  logS: -2.63286  SlogP: -1.2842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10842  Sterimol/B1: 2.60335  Sterimol/B2: 2.86156  Sterimol/B3: 3.54863
  Sterimol/B4: 5.91626  Sterimol/L: 10.4924 
 
 Surface and Volume Properties
  Accessible surface: 348.985  Positive charged surface: 90.5188  Negative charged surface: 258.466  Volume: 146.125
  Hydrophobic surface: 52.409  Hydrophilic surface: 296.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00294515
ASINEX-ZINC03909527