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


MAYBRIDGE-ZINC04390486

 MMsINC code: MMs02174112
Type: Neutral
Formula: C21H19F3N4O2
SMILES:   FC(F)(F)c1cccnc1N1CCN(CC1)C(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C21H19F3N4O2/c1-14-17(18(26-30-14)15-6-3-2-4-7-15)20(29)28-12-10-27(11-13-28)19-16(21(22,23)24)8-5-9-25-19/h2-9H,10-13H2,1H3

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)=142.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.403 g/mol  logS: -4.7602  SlogP: 4.33772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763211  Sterimol/B1: 2.48397  Sterimol/B2: 3.25314  Sterimol/B3: 4.41054
  Sterimol/B4: 9.10267  Sterimol/L: 17.4177 
 
 Surface and Volume Properties
  Accessible surface: 621.438  Positive charged surface: 326.089  Negative charged surface: 295.349  Volume: 360.375
  Hydrophobic surface: 472.435  Hydrophilic surface: 149.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.