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


MAYBRIDGE-ZINC00152806

 MMsINC code: MMs02142197
Type: Neutral
Formula: C17H13F3N4O
SMILES:   FC(F)(F)c1nn(cc1)-c1ccc(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C17H13F3N4O/c18-17(19,20)15-10-11-24(23-15)14-8-6-13(7-9-14)22-16(25)21-12-4-2-1-3-5-12/h1-11H,(H2,21,22,25)

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)=100.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.312 g/mol  logS: -4.61543  SlogP: 4.8466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217903  Sterimol/B1: 2.67964  Sterimol/B2: 3.02297  Sterimol/B3: 3.18155
  Sterimol/B4: 5.83592  Sterimol/L: 19.2706 
 
 Surface and Volume Properties
  Accessible surface: 581.086  Positive charged surface: 253.78  Negative charged surface: 327.306  Volume: 296.5
  Hydrophobic surface: 380.836  Hydrophilic surface: 200.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.