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


MAYBRIDGE-ZINC04390489

 MMsINC code: MMs02174113
Type: Neutral
Formula: C18H15ClF3N3O3
SMILES:   Clc1cc(cnc1N1CCN(CC1)C(=O)c1ccccc1C(O)=O)C(F)(F)F
InChI:   InChI=1/C18H15ClF3N3O3/c19-14-9-11(18(20,21)22)10-23-15(14)24-5-7-25(8-6-24)16(26)12-3-1-2-4-13(12)17(27)28/h1-4,9-10H,5-8H2,(H,27,28)

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)=146.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.783 g/mol  logS: -4.10897  SlogP: 3.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110837  Sterimol/B1: 2.45696  Sterimol/B2: 3.9046  Sterimol/B3: 5.94613
  Sterimol/B4: 6.53167  Sterimol/L: 16.6901 
 
 Surface and Volume Properties
  Accessible surface: 601.895  Positive charged surface: 311.318  Negative charged surface: 290.577  Volume: 333.625
  Hydrophobic surface: 379.695  Hydrophilic surface: 222.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02174114
MAYBRIDGE-ZINC04390489