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


PUBCHEM-ZINC01340548

 MMsINC code: MMs02797908
Type: Neutral
Formula: C17H16F3N3O
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(=O)N2CCCC2)ccc1
InChI:   InChI=1/C17H16F3N3O/c18-17(19,20)12-5-3-6-13(11-12)22-15-14(7-4-8-21-15)16(24)23-9-1-2-10-23/h3-8,11H,1-2,9-10H2,(H,21,22)

Download   format file 
Drug Similarity  |  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)=92.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.329 g/mol  logS: -3.70739  SlogP: 4.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056536  Sterimol/B1: 2.66319  Sterimol/B2: 4.25647  Sterimol/B3: 4.55681
  Sterimol/B4: 5.95773  Sterimol/L: 15.5856 
 
 Surface and Volume Properties
  Accessible surface: 550.763  Positive charged surface: 317.028  Negative charged surface: 233.734  Volume: 294.25
  Hydrophobic surface: 402.922  Hydrophilic surface: 147.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.