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PUBCHEM-ZINC00385360

 MMsINC code: MMs02669637
Type: Neutral
Formula: C18H15FN2O2
SMILES:   Fc1cccc(OC(=O)c2cnn(c2C)-c2ccccc2)c1C
InChI:   InChI=1/C18H15FN2O2/c1-12-16(19)9-6-10-17(12)23-18(22)15-11-20-21(13(15)2)14-7-4-3-5-8-14/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.328 g/mol  logS: -4.42169  SlogP: 3.84744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640113  Sterimol/B1: 2.21247  Sterimol/B2: 2.25993  Sterimol/B3: 4.95533
  Sterimol/B4: 5.50773  Sterimol/L: 17.4088 
 
 Surface and Volume Properties
  Accessible surface: 551.954  Positive charged surface: 302.077  Negative charged surface: 249.877  Volume: 291.75
  Hydrophobic surface: 512.952  Hydrophilic surface: 39.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.