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


PUBCHEM-ZINC02784739

 MMsINC code: MMs02925571
Type: Neutral
Formula: C15H17F2N3
SMILES:   FC(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C
InChI:   InChI=1/C15H17F2N3/c1-9-3-5-11(6-4-9)12-8-13(15(16)17)20-14(18-12)7-10(2)19-20/h3-7,12-13,15,18H,8H2,1-2H3/t12-,13-/m0/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)=74.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.318 g/mol  logS: -3.25658  SlogP: 4.47394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206031  Sterimol/B1: 2.92353  Sterimol/B2: 3.61082  Sterimol/B3: 4.98916
  Sterimol/B4: 6.4886  Sterimol/L: 13.2142 
 
 Surface and Volume Properties
  Accessible surface: 497.206  Positive charged surface: 292.179  Negative charged surface: 205.027  Volume: 260
  Hydrophobic surface: 391.853  Hydrophilic surface: 105.353
 
 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.