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


PUBCHEM-ZINC00524131

 MMsINC code: MMs02699488
Type: Neutral
Formula: C14H12FN3O
SMILES:   Fc1ccc(cc1)\C=N\NC(=O)Nc1ccccc1
InChI:   InChI=1/C14H12FN3O/c15-12-8-6-11(7-9-12)10-16-18-14(19)17-13-4-2-1-3-5-13/h1-10H,(H2,17,18,19)/b16-10+

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)=57.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.268 g/mol  logS: -3.73031  SlogP: 2.9813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139356  Sterimol/B1: 2.60263  Sterimol/B2: 2.84509  Sterimol/B3: 3.50341
  Sterimol/B4: 5.11202  Sterimol/L: 16.2902 
 
 Surface and Volume Properties
  Accessible surface: 487.108  Positive charged surface: 265.768  Negative charged surface: 221.34  Volume: 242.5
  Hydrophobic surface: 391.034  Hydrophilic surface: 96.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.