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


MAYBRIDGE-ZINC03149351

 MMsINC code: MMs02161752
Type: Neutral
Formula: C16H17F3N2O2
SMILES:   FC(F)(F)c1cc(OC(=O)c2n(nc(c2)C)C(C)(C)C)ccc1
InChI:   InChI=1/C16H17F3N2O2/c1-10-8-13(21(20-10)15(2,3)4)14(22)23-12-7-5-6-11(9-12)16(17,18)19/h5-9H,1-4H3

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)=103.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.318 g/mol  logS: -4.33348  SlogP: 4.80752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130743  Sterimol/B1: 2.53154  Sterimol/B2: 3.68605  Sterimol/B3: 4.38901
  Sterimol/B4: 7.1923  Sterimol/L: 14.8591 
 
 Surface and Volume Properties
  Accessible surface: 537.352  Positive charged surface: 266.331  Negative charged surface: 271.021  Volume: 287.5
  Hydrophobic surface: 351.569  Hydrophilic surface: 185.783
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.