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


ENAMINE-ZINC00977207

 MMsINC code: MMs01237015
Type: Tautomer
Formula: C6H5N4O3+
SMILES:   O=C1NC=C([N+](=O)[O-])c2[nH+]c[nH]c12
InChI:   InChI=1/C6H4N4O3/c11-6-5-4(8-2-9-5)3(1-7-6)10(12)13/h1-2H,(H,7,11)(H,8,9)/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)=37.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.131 g/mol  logS: -1.63791  SlogP: -0.8527  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.79822e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09754  Sterimol/B3: 4.34855
  Sterimol/B4: 5.23321  Sterimol/L: 9.80131 
 
 Surface and Volume Properties
  Accessible surface: 323.548  Positive charged surface: 187.983  Negative charged surface: 135.565  Volume: 139.875
  Hydrophobic surface: 60.2362  Hydrophilic surface: 263.3118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01237014
ENAMINE-ZINC00977207