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


ASINEX-ZINC00080660

 MMsINC code: MMs00071088
Type: Neutral
Formula: C14H9N3O3
SMILES:   o1nc(nc1-c1ccc([N+](=O)[O-])cc1)-c1ccccc1
InChI:   InChI=1/C14H9N3O3/c18-17(19)12-8-6-11(7-9-12)14-15-13(16-20-14)10-4-2-1-3-5-10/h1-9H

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)=87.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.244 g/mol  logS: -6.8278  SlogP: 3.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.83554e-07  Sterimol/B1: 2.09725  Sterimol/B2: 2.10416  Sterimol/B3: 3.46182
  Sterimol/B4: 4.57065  Sterimol/L: 16.8782 
 
 Surface and Volume Properties
  Accessible surface: 482.361  Positive charged surface: 204.871  Negative charged surface: 277.49  Volume: 236.875
  Hydrophobic surface: 349.046  Hydrophilic surface: 133.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.