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


IBS-ZINC05562947

 MMsINC code: MMs01956359
Type: Neutral
Formula: C19H18FN3O2
SMILES:   Fc1ccccc1-c1nc(on1)-c1ccccc1C(=O)NC(C)(C)C
InChI:   InChI=1/C19H18FN3O2/c1-19(2,3)22-17(24)12-8-4-5-9-13(12)18-21-16(23-25-18)14-10-6-7-11-15(14)20/h4-11H,1-3H3,(H,22,24)

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)=95.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.37 g/mol  logS: -7.46031  SlogP: 4.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372712  Sterimol/B1: 2.51851  Sterimol/B2: 3.26144  Sterimol/B3: 3.84937
  Sterimol/B4: 9.39735  Sterimol/L: 16.1264 
 
 Surface and Volume Properties
  Accessible surface: 581.455  Positive charged surface: 339.174  Negative charged surface: 242.281  Volume: 319.5
  Hydrophobic surface: 468.751  Hydrophilic surface: 112.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.