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


ASINEX-ZINC05005230

 MMsINC code: MMs00433653
Type: Neutral
Formula: C12H8N4O3
SMILES:   o1nc2c(n1)ccc([N+](=O)[O-])c2Nc1ccccc1
InChI:   InChI=1/C12H8N4O3/c17-16(18)10-7-6-9-11(15-19-14-9)12(10)13-8-4-2-1-3-5-8/h1-7,13H

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)=135.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.221 g/mol  logS: -4.25008  SlogP: 2.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181409  Sterimol/B1: 3.14326  Sterimol/B2: 4.68585  Sterimol/B3: 4.72712
  Sterimol/B4: 5.40914  Sterimol/L: 12.2317 
 
 Surface and Volume Properties
  Accessible surface: 423.713  Positive charged surface: 196.882  Negative charged surface: 226.831  Volume: 214.75
  Hydrophobic surface: 248.36  Hydrophilic surface: 175.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.