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


CHEMBRIDGE-ZINC04685107

 MMsINC code: MMs00776609
Type: Neutral
Formula: C15H13FN2O2
SMILES:   Fc1ccccc1C(O\N=C(\N)/c1ccc(cc1)C)=O
InChI:   InChI=1/C15H13FN2O2/c1-10-6-8-11(9-7-10)14(17)18-20-15(19)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18)

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)=92.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.279 g/mol  logS: -4.69713  SlogP: 2.61142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00245681  Sterimol/B1: 2.10201  Sterimol/B2: 2.5121  Sterimol/B3: 3.52475
  Sterimol/B4: 4.86984  Sterimol/L: 17.3159 
 
 Surface and Volume Properties
  Accessible surface: 508.678  Positive charged surface: 271.957  Negative charged surface: 236.72  Volume: 255
  Hydrophobic surface: 408.249  Hydrophilic surface: 100.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.