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PUBCHEM-ZINC05890880

 MMsINC code: MMs03431620
Type: Tautomer
Formula: C17H14FN3O3
SMILES:   Fc1ccc(cc1)Cc1oc(cc1)/C(/O)=C\C(=O)c1nc([nH]n1)C
InChI:   InChI=1/C17H14FN3O3/c1-10-19-17(21-20-10)15(23)9-14(22)16-7-6-13(24-16)8-11-2-4-12(18)5-3-11/h2-7,9,22H,8H2,1H3,(H,19,20,21)/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.315 g/mol  logS: -4.0626  SlogP: 3.21779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925235  Sterimol/B1: 2.25921  Sterimol/B2: 3.15927  Sterimol/B3: 4.73817
  Sterimol/B4: 7.68185  Sterimol/L: 16.4806 
 
 Surface and Volume Properties
  Accessible surface: 579.37  Positive charged surface: 336.009  Negative charged surface: 243.361  Volume: 294.375
  Hydrophobic surface: 434.64  Hydrophilic surface: 144.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs03431616
PUBCHEM-ZINC05890880