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


ENAMINE-ZINC00457539

 MMsINC code: MMs01230998
Type: Neutral
Formula: C17H15F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)NC(C)c2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C17H15F3N4O/c1-10(15-23-13-7-2-3-8-14(13)24-15)21-16(25)22-12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3,(H,23,24)(H2,21,22,25)/t10-/m0/s1

Download   format file 
Drug Similarity  |  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)=47.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.328 g/mol  logS: -4.83137  SlogP: 4.8714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453025  Sterimol/B1: 2.15202  Sterimol/B2: 2.25701  Sterimol/B3: 5.38426
  Sterimol/B4: 6.05087  Sterimol/L: 18.8927 
 
 Surface and Volume Properties
  Accessible surface: 587.415  Positive charged surface: 296.155  Negative charged surface: 291.26  Volume: 298.625
  Hydrophobic surface: 371.852  Hydrophilic surface: 215.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.