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


CHEMBLOCK-ZINC04130760

 MMsINC code: MMs00543316
Type: Neutral
Formula: C13H11F3N4O2
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C13H11F3N4O2/c1-7-6-10(20-19-7)17-12(22)18-11(21)8-2-4-9(5-3-8)13(14,15)16/h2-6H,1H3,(H3,17,18,19,20,21,22)

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)=48.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.251 g/mol  logS: -3.70064  SlogP: 3.01032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592258  Sterimol/B1: 2.51184  Sterimol/B2: 2.8152  Sterimol/B3: 2.9228
  Sterimol/B4: 4.97009  Sterimol/L: 17.6422 
 
 Surface and Volume Properties
  Accessible surface: 515.42  Positive charged surface: 241.45  Negative charged surface: 273.97  Volume: 249.5
  Hydrophobic surface: 238.925  Hydrophilic surface: 276.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.