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


PUBCHEM-ZINC05620705

 MMsINC code: MMs03326709
Type: Neutral
Formula: C16H13FN2O3
SMILES:   Fc1ccc(cc1)C(=O)N\N=C(/C)\c1cc2OCOc2cc1
InChI:   InChI=1/C16H13FN2O3/c1-10(12-4-7-14-15(8-12)22-9-21-14)18-19-16(20)11-2-5-13(17)6-3-11/h2-8H,9H2,1H3,(H,19,20)/b18-10-

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)=107.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.289 g/mol  logS: -4.09439  SlogP: 2.7084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338703  Sterimol/B1: 2.35988  Sterimol/B2: 2.77619  Sterimol/B3: 3.21895
  Sterimol/B4: 8.26058  Sterimol/L: 14.8993 
 
 Surface and Volume Properties
  Accessible surface: 515.959  Positive charged surface: 287.816  Negative charged surface: 228.143  Volume: 267
  Hydrophobic surface: 400.327  Hydrophilic surface: 115.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.