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


ENAMINE-ZINC02653280

 MMsINC code: MMs01276882
Type: Neutral
Formula: C17H18F3N3O3
SMILES:   FC(F)(F)CNC(=O)COC(=O)c1c(n(nc1C)Cc1ccccc1)C
InChI:   InChI=1/C17H18F3N3O3/c1-11-15(16(25)26-9-14(24)21-10-17(18,19)20)12(2)23(22-11)8-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,21,24)

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)=92.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.343 g/mol  logS: -3.7469  SlogP: 3.06984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489929  Sterimol/B1: 2.21151  Sterimol/B2: 3.38075  Sterimol/B3: 4.21599
  Sterimol/B4: 7.58442  Sterimol/L: 19.431 
 
 Surface and Volume Properties
  Accessible surface: 631.569  Positive charged surface: 328.592  Negative charged surface: 302.976  Volume: 321.75
  Hydrophobic surface: 412.929  Hydrophilic surface: 218.64
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.