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


APOLLO-ZINC03884279

 MMsINC code: MMs00056502
Type: Neutral
Formula: C11H6F3N3O2
SMILES:   FC(F)(F)c1nc(ncc1C(O)=O)-c1ncccc1
InChI:   InChI=1/C11H6F3N3O2/c12-11(13,14)8-6(10(18)19)5-16-9(17-8)7-3-1-2-4-15-7/h1-5H,(H,18,19)

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)=71.7894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.182 g/mol  logS: -2.86293  SlogP: 2.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00981136  Sterimol/B1: 2.61703  Sterimol/B2: 2.65715  Sterimol/B3: 3.02921
  Sterimol/B4: 5.71131  Sterimol/L: 13.705 
 
 Surface and Volume Properties
  Accessible surface: 432.337  Positive charged surface: 233.622  Negative charged surface: 198.715  Volume: 206.625
  Hydrophobic surface: 216.195  Hydrophilic surface: 216.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00056503
APOLLO-ZINC03884279