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


CHEMBLOCK-ZINC02335622

 MMsINC code: MMs00531231
Type: Neutral
Formula: C13H16F3N3O4
SMILES:   FC(F)(F)C(Nc1ncc(cc1)C)(NC(OCC)=O)C(OC)=O
InChI:   InChI=1/C13H16F3N3O4/c1-4-23-11(21)19-12(10(20)22-3,13(14,15)16)18-9-6-5-8(2)7-17-9/h5-7H,4H2,1-3H3,(H,17,18)(H,19,21)/t12-/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)=87.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.282 g/mol  logS: -2.51865  SlogP: 2.39952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212839  Sterimol/B1: 2.13678  Sterimol/B2: 4.31783  Sterimol/B3: 4.91744
  Sterimol/B4: 8.11912  Sterimol/L: 14.3804 
 
 Surface and Volume Properties
  Accessible surface: 544.745  Positive charged surface: 352.847  Negative charged surface: 191.898  Volume: 275.375
  Hydrophobic surface: 354.227  Hydrophilic surface: 190.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.