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PUBCHEM-ZINC05888347

 MMsINC code: MMs03430288
Type: Tautomer
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/h2-7,9,23H,8,10H2,1H3,(H,20,21,22)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8535 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: 0.0659274  Sterimol/B1: 2.51117  Sterimol/B2: 3.71529  Sterimol/B3: 4.30013
  Sterimol/B4: 7.63006  Sterimol/L: 19.0981 
 
 Surface and Volume Properties
  Accessible surface: 628.527  Positive charged surface: 405.339  Negative charged surface: 223.188  Volume: 318.5
  Hydrophobic surface: 470.253  Hydrophilic surface: 158.274
 
 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
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Parent related molecule:


MMs03430284
PUBCHEM-ZINC05888347