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


CHEMDIV-ZINC06808173

 MMsINC code: MMs01035662
Type: Neutral
Formula: C20H14F3N5O
SMILES:   FC(F)(F)C=1n2nc(nc2N=C(C=1)c1ccccc1)CNC(=O)c1ccccc1
InChI:   InChI=1/C20H14F3N5O/c21-20(22,23)16-11-15(13-7-3-1-4-8-13)25-19-26-17(27-28(16)19)12-24-18(29)14-9-5-2-6-10-14/h1-11H,12H2,(H,24,29)

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)=92.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.36 g/mol  logS: -6.25172  SlogP: 4.432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688962  Sterimol/B1: 2.96068  Sterimol/B2: 4.21986  Sterimol/B3: 4.3891
  Sterimol/B4: 7.89016  Sterimol/L: 19.5643 
 
 Surface and Volume Properties
  Accessible surface: 646.41  Positive charged surface: 290.627  Negative charged surface: 355.783  Volume: 340.125
  Hydrophobic surface: 429.213  Hydrophilic surface: 217.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.