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


APOLLO-ZINC02567031

 MMsINC code: MMs00054258
Type: Neutral
Formula: C8H9F3N4O2
SMILES:   FC(F)(F)c1nc(NN)c(cn1)C(OCC)=O
InChI:   InChI=1/C8H9F3N4O2/c1-2-17-6(16)4-3-13-7(8(9,10)11)14-5(4)15-12/h3H,2,12H2,1H3,(H,13,14,15)

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)=77.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.18 g/mol  logS: -1.89712  SlogP: 1.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241  Sterimol/B1: 2.44868  Sterimol/B2: 2.76855  Sterimol/B3: 3.71573
  Sterimol/B4: 6.03235  Sterimol/L: 13.4231 
 
 Surface and Volume Properties
  Accessible surface: 432.736  Positive charged surface: 250.916  Negative charged surface: 181.82  Volume: 192
  Hydrophobic surface: 148.882  Hydrophilic surface: 283.854
 
 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: no related molecules available.