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


CHEMSTAR-ZINC04544168

 MMsINC code: MMs01115972
Type: Neutral
Formula: C22H16N4O2
SMILES:   O=[N+]([O-])c1ccccc1\C=N\c1n(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16N4O2/c27-26(28)21-14-8-7-11-18(21)16-23-22-15-20(17-9-3-1-4-10-17)24-25(22)19-12-5-2-6-13-19/h1-16H/b23-16+

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)=136.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.396 g/mol  logS: -6.9602  SlogP: 5.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157198  Sterimol/B1: 2.81758  Sterimol/B2: 2.85862  Sterimol/B3: 4.64074
  Sterimol/B4: 9.73335  Sterimol/L: 17.0238 
 
 Surface and Volume Properties
  Accessible surface: 630.914  Positive charged surface: 299.131  Negative charged surface: 331.784  Volume: 349.875
  Hydrophobic surface: 532.781  Hydrophilic surface: 98.133
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.