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


ENAMINE-ZINC03277655

 MMsINC code: MMs01346110
Type: Ionized
Formula: C16H9F3N3O2-
SMILES:   FC(F)(F)c1cc(-n2nc(nc2-c2ccccc2)C(=O)[O-])ccc1
InChI:   InChI=1/C16H10F3N3O2/c17-16(18,19)11-7-4-8-12(9-11)22-14(10-5-2-1-3-6-10)20-13(21-22)15(23)24/h1-9H,(H,23,24)/p-1

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)=118.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.261 g/mol  logS: -5.50513  SlogP: 2.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844739  Sterimol/B1: 2.75496  Sterimol/B2: 3.27506  Sterimol/B3: 3.49096
  Sterimol/B4: 9.07245  Sterimol/L: 13.5257 
 
 Surface and Volume Properties
  Accessible surface: 529.235  Positive charged surface: 199.328  Negative charged surface: 329.907  Volume: 271.75
  Hydrophobic surface: 294.504  Hydrophilic surface: 234.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01346109
ENAMINE-ZINC03277655