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


ENAMINE-ZINC03379185

 MMsINC code: MMs01405795
Type: Neutral
Formula: C15H13ClF3N3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCC(F)(F)F)=O)-c1ccccc1
InChI:   InChI=1/C15H13ClF3N3O3/c1-9-12(13(16)22(21-9)10-5-3-2-4-6-10)14(24)25-7-11(23)20-8-15(17,18)19/h2-6H,7-8H2,1H3,(H,20,23)

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)=99.8242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.734 g/mol  logS: -4.53502  SlogP: 3.08932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320034  Sterimol/B1: 2.28239  Sterimol/B2: 2.54351  Sterimol/B3: 4.51875
  Sterimol/B4: 8.20349  Sterimol/L: 18.8097 
 
 Surface and Volume Properties
  Accessible surface: 602.678  Positive charged surface: 259.264  Negative charged surface: 343.414  Volume: 301.625
  Hydrophobic surface: 399.454  Hydrophilic surface: 203.224
 
 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.