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


PUBCHEM-ZINC05933752

 MMsINC code: MMs03451644
Type: Neutral
Formula: C15H11F3N4O
SMILES:   FC(F)(F)c1c2NC(=O)c3cccnc3N(c2ncc1)C1CC1
InChI:   InChI=1/C15H11F3N4O/c16-15(17,18)10-5-7-20-13-11(10)21-14(23)9-2-1-6-19-12(9)22(13)8-3-4-8/h1-2,5-8H,3-4H2,(H,21,23)

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)=114.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.274 g/mol  logS: -3.17581  SlogP: 3.6731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198996  Sterimol/B1: 2.5117  Sterimol/B2: 2.64999  Sterimol/B3: 4.91142
  Sterimol/B4: 7.67864  Sterimol/L: 12.1371 
 
 Surface and Volume Properties
  Accessible surface: 485.342  Positive charged surface: 260.624  Negative charged surface: 224.718  Volume: 262.375
  Hydrophobic surface: 289.673  Hydrophilic surface: 195.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.