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


NCID-ZINC05374013

 MMsINC code: MMs02456877
Type: Neutral
Formula: C7H6N5O3+
SMILES:   O1N[N+](=NC1=N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H6N5O3/c8-7-9-11(10-15-7)5-2-1-3-6(4-5)12(13)14/h1-4H,(H2,8,9,10)/q+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)=93.0697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.157 g/mol  logS: -3.01925  SlogP: 1.07557  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.55931e-07  Sterimol/B1: 2.09861  Sterimol/B2: 2.10087  Sterimol/B3: 3.54416
  Sterimol/B4: 5.42757  Sterimol/L: 12.646 
 
 Surface and Volume Properties
  Accessible surface: 367.406  Positive charged surface: 154.469  Negative charged surface: 212.938  Volume: 163
  Hydrophobic surface: 164.688  Hydrophilic surface: 202.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.