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


PUBCHEM-ZINC06450266

 MMsINC code: MMs03739457
Type: Neutral
Formula: C15H13F2N3
SMILES:   Fc1ccc(F)cc1-c1c(CC)c(nc(N)c1C#N)C
InChI:   InChI=1/C15H13F2N3/c1-3-10-8(2)20-15(19)12(7-18)14(10)11-6-9(16)4-5-13(11)17/h4-6H,3H2,1-2H3,(H2,19,20)

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)=53.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.286 g/mol  logS: -4.51523  SlogP: 3.35147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174886  Sterimol/B1: 2.48124  Sterimol/B2: 2.80495  Sterimol/B3: 4.81718
  Sterimol/B4: 8.46167  Sterimol/L: 12.3308 
 
 Surface and Volume Properties
  Accessible surface: 466.772  Positive charged surface: 248.489  Negative charged surface: 218.033  Volume: 251
  Hydrophobic surface: 310.715  Hydrophilic surface: 156.057
 
 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.