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


PUBCHEM-ZINC05888347

 MMsINC code: MMs03430284
Type: Neutral
Formula: C18H16FN3O4
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)C(=O)\C=C(\O)/c1nc([nH]n1)COC
InChI:   InChI=1/C18H16FN3O4/c1-25-10-17-20-18(22-21-17)15(24)9-14(23)16-7-6-13(26-16)8-11-2-4-12(19)5-3-11/h2-7,9,24H,8,10H2,1H3,(H,20,21,22)/b15-9-

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)=65.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.341 g/mol  logS: -4.01833  SlogP: 3.32217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336294  Sterimol/B1: 3.56193  Sterimol/B2: 3.58739  Sterimol/B3: 3.8938
  Sterimol/B4: 7.09439  Sterimol/L: 19.403 
 
 Surface and Volume Properties
  Accessible surface: 637.695  Positive charged surface: 404.215  Negative charged surface: 233.48  Volume: 317.625
  Hydrophobic surface: 479.764  Hydrophilic surface: 157.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03430288
PUBCHEM-ZINC05888347


MMs03430285
PUBCHEM-ZINC05888347


MMs03430287
PUBCHEM-ZINC05888347


MMs03430286
PUBCHEM-ZINC05888347