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


MAYBRIDGE-ZINC00165566

 MMsINC code: MMs02145022
Type: Neutral
Formula: C16H12FN3O
SMILES:   Fc1ccccc1C(=O)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C16H12FN3O/c17-13-9-5-4-8-12(13)16(21)18-15-10-14(19-20-15)11-6-2-1-3-7-11/h1-10H,(H2,18,19,20,21)

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)=80.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.29 g/mol  logS: -4.79233  SlogP: 3.4681  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.63278e-07  Sterimol/B1: 2.09751  Sterimol/B2: 2.10381  Sterimol/B3: 3.27954
  Sterimol/B4: 5.83669  Sterimol/L: 17.0409 
 
 Surface and Volume Properties
  Accessible surface: 508.061  Positive charged surface: 257.397  Negative charged surface: 250.663  Volume: 260.875
  Hydrophobic surface: 410.942  Hydrophilic surface: 97.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.