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


MAYBRIDGE-ZINC04324287

 MMsINC code: MMs02166478
Type: Neutral
Formula: C16H18F3N3O3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)C1CCC1C(O)=O
InChI:   InChI=1/C16H18F3N3O3/c17-16(18,19)10-1-4-13(20-9-10)21-5-7-22(8-6-21)14(23)11-2-3-12(11)15(24)25/h1,4,9,11-12H,2-3,5-8H2,(H,24,25)/t11-,12+/m1/s1

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)=110.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.332 g/mol  logS: -1.69856  SlogP: 2.1713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100479  Sterimol/B1: 2.3898  Sterimol/B2: 4.0023  Sterimol/B3: 5.10091
  Sterimol/B4: 5.3925  Sterimol/L: 16.5571 
 
 Surface and Volume Properties
  Accessible surface: 550.301  Positive charged surface: 249.054  Negative charged surface: 179.701  Volume: 297.875
  Hydrophobic surface: 338.068  Hydrophilic surface: 212.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02166479
MAYBRIDGE-ZINC04324287