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


MAYBRIDGE-ZINC00112175

 MMsINC code: MMs02133670
Type: Neutral
Formula: C14H10F3N3O2
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc(on1)-c1c(noc1C)C
InChI:   InChI=1/C14H10F3N3O2/c1-7-11(8(2)21-19-7)13-18-12(20-22-13)9-3-5-10(6-4-9)14(15,16)17/h3-6H,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)=84.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.247 g/mol  logS: -6.36725  SlogP: 4.33874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119399  Sterimol/B1: 2.05807  Sterimol/B2: 2.51183  Sterimol/B3: 2.81406
  Sterimol/B4: 6.99349  Sterimol/L: 15.3936 
 
 Surface and Volume Properties
  Accessible surface: 497.73  Positive charged surface: 202.228  Negative charged surface: 295.502  Volume: 250.625
  Hydrophobic surface: 323.319  Hydrophilic surface: 174.411
 
 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.