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


IBS-ZINC00552743

 MMsINC code: MMs01754591
Type: Neutral
Formula: C15H13F3N2O2
SMILES:   Fc1c(Oc2ccccc2O)c(F)c(F)nc1N1CCCC1
InChI:   InChI=1/C15H13F3N2O2/c16-11-13(22-10-6-2-1-5-9(10)21)12(17)15(19-14(11)18)20-7-3-4-8-20/h1-2,5-6,21H,3-4,7-8H2

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)=124.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.275 g/mol  logS: -3.53475  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113167  Sterimol/B1: 2.73841  Sterimol/B2: 2.81328  Sterimol/B3: 5.08894
  Sterimol/B4: 6.59822  Sterimol/L: 14.4534 
 
 Surface and Volume Properties
  Accessible surface: 509.097  Positive charged surface: 299.217  Negative charged surface: 209.879  Volume: 259.625
  Hydrophobic surface: 414.176  Hydrophilic surface: 94.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.