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


CHEMSTAR-ZINC03161144

 MMsINC code: MMs01085007
Type: Neutral
Formula: C8H7N3O6
SMILES:   Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NC
InChI:   InChI=1/C8H7N3O6/c1-9-8(13)5-2-4(10(14)15)3-6(7(5)12)11(16)17/h2-3,12H,1H3,(H,9,13)

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)=73.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.159 g/mol  logS: -2.74952  SlogP: 0.5682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131839  Sterimol/B1: 2.35581  Sterimol/B2: 2.39337  Sterimol/B3: 4.82584
  Sterimol/B4: 5.6134  Sterimol/L: 12.2678 
 
 Surface and Volume Properties
  Accessible surface: 400.974  Positive charged surface: 189.56  Negative charged surface: 211.414  Volume: 183.875
  Hydrophobic surface: 163.738  Hydrophilic surface: 237.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.