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


PUBCHEM-ZINC04528458

 MMsINC code: MMs03128726
Type: Neutral
Formula: C22H16N6O5
SMILES:   Oc1ccc(cc1)-c1nn(cc1\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
)-c1ccccc1
InChI:   InChI=1/C22H16N6O5/c29-19-9-6-15(7-10-19)22-16(14-26(25-22)17-4-2-1-3-5-17)13-23-24-20-11-8-18(27(30)31)12-21(20)28(32)33/h1-14,24,29H/b23-13+

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)=160.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.407 g/mol  logS: -6.77451  SlogP: 4.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116214  Sterimol/B1: 2.48281  Sterimol/B2: 2.61895  Sterimol/B3: 2.97152
  Sterimol/B4: 13.2311  Sterimol/L: 17.73 
 
 Surface and Volume Properties
  Accessible surface: 716.943  Positive charged surface: 304.889  Negative charged surface: 412.054  Volume: 387.125
  Hydrophobic surface: 451.582  Hydrophilic surface: 265.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.