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


IFLAB-ZINC04275955

 MMsINC code: MMs02034580
Type: Neutral
Formula: C17H12FN3O2
SMILES:   Fc1ccc(cc1)-c1oc(nn1)NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C17H12FN3O2/c18-14-9-7-13(8-10-14)16-20-21-17(23-16)19-15(22)11-6-12-4-2-1-3-5-12/h1-11H,(H,19,21,22)/b11-6+

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)=59.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.3 g/mol  logS: -6.72444  SlogP: 3.5276  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32893e-07  Sterimol/B1: 2.09856  Sterimol/B2: 2.10125  Sterimol/B3: 3.41523
  Sterimol/B4: 4.44016  Sterimol/L: 20.3143 
 
 Surface and Volume Properties
  Accessible surface: 562.619  Positive charged surface: 271.832  Negative charged surface: 290.787  Volume: 280.25
  Hydrophobic surface: 436.707  Hydrophilic surface: 125.912
 
 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.