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PUBCHEM-ZINC04472424

 MMsINC code: MMs03123907
Type: Neutral
Formula: C17H13FN2O3
SMILES:   Fc1ccccc1CN1C(=O)/C(/NC1=O)=C/c1ccc(O)cc1
InChI:   InChI=1/C17H13FN2O3/c18-14-4-2-1-3-12(14)10-20-16(22)15(19-17(20)23)9-11-5-7-13(21)8-6-11/h1-9,21H,10H2,(H,19,23)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.3 g/mol  logS: -4.07469  SlogP: 2.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700618  Sterimol/B1: 2.53821  Sterimol/B2: 3.08375  Sterimol/B3: 3.91002
  Sterimol/B4: 7.45082  Sterimol/L: 14.4337 
 
 Surface and Volume Properties
  Accessible surface: 524.326  Positive charged surface: 305.638  Negative charged surface: 218.689  Volume: 277.625
  Hydrophobic surface: 378.216  Hydrophilic surface: 146.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.