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PUBCHEM-ZINC06015971

 MMsINC code: MMs03491742
Type: Neutral
Formula: C16H15FN2O
SMILES:   Fc1ccc(cc1)C\N=C(/CC(=O)c1cccnc1)\C
InChI:   InChI=1/C16H15FN2O/c1-12(9-16(20)14-3-2-8-18-11-14)19-10-13-4-6-15(17)7-5-13/h2-8,11H,9-10H2,1H3/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.307 g/mol  logS: -2.80993  SlogP: 3.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105467  Sterimol/B1: 2.08992  Sterimol/B2: 2.52164  Sterimol/B3: 4.51119
  Sterimol/B4: 7.3616  Sterimol/L: 15.5861 
 
 Surface and Volume Properties
  Accessible surface: 520.169  Positive charged surface: 309.988  Negative charged surface: 210.18  Volume: 264
  Hydrophobic surface: 467.8  Hydrophilic surface: 52.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03491743
PUBCHEM-ZINC06015971