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


PUBCHEM-ZINC03244139

 MMsINC code: MMs03009365
Type: Neutral
Formula: C21H15ClF3N3O3
SMILES:   Clc1cc(NC(=O)COC(=O)c2cccnc2Nc2cc(ccc2)C(F)(F)F)ccc1
InChI:   InChI=1/C21H15ClF3N3O3/c22-14-5-2-7-16(11-14)27-18(29)12-31-20(30)17-8-3-9-26-19(17)28-15-6-1-4-13(10-15)21(23,24)25/h1-11H,12H2,(H,26,28)(H,27,29)

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)=127.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.816 g/mol  logS: -6.22732  SlogP: 5.6044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011608  Sterimol/B1: 2.37124  Sterimol/B2: 3.72523  Sterimol/B3: 5.55448
  Sterimol/B4: 6.07412  Sterimol/L: 20.9123 
 
 Surface and Volume Properties
  Accessible surface: 700.894  Positive charged surface: 329.472  Negative charged surface: 371.423  Volume: 369.875
  Hydrophobic surface: 501.671  Hydrophilic surface: 199.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.