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


MAYBRIDGE-ZINC00110029

 MMsINC code: MMs02133252
Type: Neutral
Formula: C14H11F3N4O
SMILES:   FC(F)(F)c1oc(nn1)-c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C14H11F3N4O/c1-8-11(12-18-19-13(22-12)14(15,16)17)9(2)21(20-8)10-6-4-3-5-7-10/h3-7H,1-2H3

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)=90.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.263 g/mol  logS: -5.02097  SlogP: 3.86944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327749  Sterimol/B1: 2.26031  Sterimol/B2: 2.34296  Sterimol/B3: 3.18353
  Sterimol/B4: 6.58713  Sterimol/L: 15.9335 
 
 Surface and Volume Properties
  Accessible surface: 508.757  Positive charged surface: 214.861  Negative charged surface: 293.896  Volume: 258.375
  Hydrophobic surface: 322.025  Hydrophilic surface: 186.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.