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


CHEMBRIDGE-ZINC00827120

 MMsINC code: MMs00644660
Type: Neutral
Formula: C19H10F6N4O2
SMILES:   FC(F)(F)c1ccccc1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2occc2)c1
InChI:   InChI=1/C19H10F6N4O2/c20-18(21,22)10-4-1-2-5-11(10)27-17(30)13-9-16-26-12(14-6-3-7-31-14)8-15(19(23,24)25)29(16)28-13/h1-9H,(H,27,30)

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)=95.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.303 g/mol  logS: -6.98396  SlogP: 6.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131559  Sterimol/B1: 2.95769  Sterimol/B2: 3.38283  Sterimol/B3: 3.56205
  Sterimol/B4: 6.47407  Sterimol/L: 19.4849 
 
 Surface and Volume Properties
  Accessible surface: 632.818  Positive charged surface: 215.741  Negative charged surface: 417.077  Volume: 335.375
  Hydrophobic surface: 370.665  Hydrophilic surface: 262.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.