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


KEYORGANICS-ZINC01406509

 MMsINC code: MMs02109494
Type: Neutral
Formula: C14H15FN2O2
SMILES:   Fc1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1
InChI:   InChI=1/C14H15FN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4H2,1-3H3

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)=64.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.284 g/mol  logS: -3.16949  SlogP: 2.80494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795598  Sterimol/B1: 2.13667  Sterimol/B2: 2.73205  Sterimol/B3: 4.92257
  Sterimol/B4: 6.38024  Sterimol/L: 15.6836 
 
 Surface and Volume Properties
  Accessible surface: 509.773  Positive charged surface: 290.041  Negative charged surface: 219.732  Volume: 249.875
  Hydrophobic surface: 436.284  Hydrophilic surface: 73.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.