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


CHEMBRIDGE-ZINC04741499

 MMsINC code: MMs00782180
Type: Neutral
Formula: C13H13F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)NCCc2nc[nH]c2)ccc1
InChI:   InChI=1/C13H13F3N4O/c14-13(15,16)9-2-1-3-10(6-9)20-12(21)18-5-4-11-7-17-8-19-11/h1-3,6-8H,4-5H2,(H,17,19)(H2,18,20,21)

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)=36.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.268 g/mol  logS: -3.07125  SlogP: 3.10417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221886  Sterimol/B1: 2.16009  Sterimol/B2: 3.00354  Sterimol/B3: 3.56336
  Sterimol/B4: 5.91943  Sterimol/L: 16.3532 
 
 Surface and Volume Properties
  Accessible surface: 520.705  Positive charged surface: 302.806  Negative charged surface: 217.899  Volume: 251.75
  Hydrophobic surface: 287.301  Hydrophilic surface: 233.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00782181
CHEMBRIDGE-ZINC04741499