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


NCID-ZINC05732243

 MMsINC code: MMs02491421
Type: Neutral
Formula: C12H7N5O6
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])cc([N+](=O)[O-])c2Nc1ccccc
1
InChI:   InChI=1/C12H7N5O6/c18-15(19)8-6-9(16(20)21)11-12(17(22)23-14-11)10(8)13-7-4-2-1-3-5-7/h1-6,13H

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)=171.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.217 g/mol  logS: -5.3736  SlogP: 2.0212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158609  Sterimol/B1: 3.06944  Sterimol/B2: 4.66013  Sterimol/B3: 4.81038
  Sterimol/B4: 5.58332  Sterimol/L: 13.6782 
 
 Surface and Volume Properties
  Accessible surface: 468.064  Positive charged surface: 153.849  Negative charged surface: 314.215  Volume: 239.375
  Hydrophobic surface: 232.692  Hydrophilic surface: 235.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.