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


PUBCHEM-ZINC06622523

 MMsINC code: MMs03826472
Type: Neutral
Formula: C14H16FN3O
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CN1CCOCC1
InChI:   InChI=1/C14H16FN3O/c15-13-3-1-11(2-4-13)14-12(9-16-17-14)10-18-5-7-19-8-6-18/h1-4,9H,5-8,10H2,(H,16,17)

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)=67.3821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.3 g/mol  logS: -2.67401  SlogP: 2.3144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138295  Sterimol/B1: 3.33736  Sterimol/B2: 3.67348  Sterimol/B3: 5.0483
  Sterimol/B4: 5.37723  Sterimol/L: 12.1844 
 
 Surface and Volume Properties
  Accessible surface: 452.892  Positive charged surface: 313.381  Negative charged surface: 139.511  Volume: 247.375
  Hydrophobic surface: 372.854  Hydrophilic surface: 80.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03826473
PUBCHEM-ZINC06622523