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


CHEMBRIDGE-ZINC04675441

 MMsINC code: MMs00775951
Type: Neutral
Formula: C21H15N3O3
SMILES:   o1nc(nc1C(c1ccccc1)c1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C21H15N3O3/c25-24(26)18-13-11-17(12-14-18)20-22-21(27-23-20)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H

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)=133.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.369 g/mol  logS: -7.41935  SlogP: 4.825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122819  Sterimol/B1: 2.36388  Sterimol/B2: 3.49661  Sterimol/B3: 4.25309
  Sterimol/B4: 9.34399  Sterimol/L: 15.9281 
 
 Surface and Volume Properties
  Accessible surface: 612.125  Positive charged surface: 280.104  Negative charged surface: 332.021  Volume: 330.125
  Hydrophobic surface: 485.273  Hydrophilic surface: 126.852
 
 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.