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


CHEMBLOCK-ZINC00034346

 MMsINC code: MMs00486631
Type: Neutral
Formula: C17H17F3N2O2
SMILES:   FC(F)(F)Oc1ccc(-n2nc(c3c2CC(CC3=O)(C)C)C)cc1
InChI:   InChI=1/C17H17F3N2O2/c1-10-15-13(8-16(2,3)9-14(15)23)22(21-10)11-4-6-12(7-5-11)24-17(18,19)20/h4-7H,8-9H2,1-3H3

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)=95.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.329 g/mol  logS: -4.79734  SlogP: 4.65429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854658  Sterimol/B1: 2.26488  Sterimol/B2: 3.14278  Sterimol/B3: 3.91198
  Sterimol/B4: 8.87015  Sterimol/L: 15.0968 
 
 Surface and Volume Properties
  Accessible surface: 540.879  Positive charged surface: 267.406  Negative charged surface: 273.473  Volume: 293.625
  Hydrophobic surface: 341.065  Hydrophilic surface: 199.814
 
 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.