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


OAKWOOD-ZINC02771040

 MMsINC code: MMs02547924
Type: Neutral
Formula: C15H16F3N3
SMILES:   FC(F)(F)C1n2nccc2NC(C1)c1ccc(cc1)CC
InChI:   InChI=1/C15H16F3N3/c1-2-10-3-5-11(6-4-10)12-9-13(15(16,17)18)21-14(20-12)7-8-19-21/h3-8,12-13,20H,2,9H2,1H3/t12-,13-/m1/s1

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)=73.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.308 g/mol  logS: -4.01329  SlogP: 4.71667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183484  Sterimol/B1: 4.17063  Sterimol/B2: 4.18347  Sterimol/B3: 4.33229
  Sterimol/B4: 5.07386  Sterimol/L: 13.2982 
 
 Surface and Volume Properties
  Accessible surface: 488.139  Positive charged surface: 281.901  Negative charged surface: 206.238  Volume: 262.5
  Hydrophobic surface: 336.369  Hydrophilic surface: 151.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.