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


KEYORGANICS-ZINC04023832

MMsINC code: MMs02116480

Type: Neutral
Formula: C18H14F3N3O3
SMILES:   FC(F)(F)c1nc2c(n1CC(Oc1ccc(NC(=O)C)cc1)=O)cccc2
InChI:   InChI=1/C18H14F3N3O3/c1-11(25)22-12-6-8-13(9-7-12)27-16(26)10-24-15-5-3-2-4-14(15)23-17(24)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)

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)=92.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.322 g/mol  logS: -4.93691  SlogP: 4.197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718348  Sterimol/B1: 2.81876  Sterimol/B2: 4.85044  Sterimol/B3: 4.87262
  Sterimol/B4: 5.78937  Sterimol/L: 17.1878 
 
 Surface and Volume Properties
  Accessible surface: 600.494  Positive charged surface: 295.44  Negative charged surface: 305.054  Volume: 314.75
  Hydrophobic surface: 412.243  Hydrophilic surface: 188.251
 
 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.