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MAYBRIDGE-ZINC00148080

 MMsINC code: MMs02141116
Type: Neutral
Formula: C18H16FN3O2
SMILES:   Fc1ccc(NC(=O)c2cnn(c2C)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H16FN3O2/c1-12-17(18(23)21-14-5-3-13(19)4-6-14)11-20-22(12)15-7-9-16(24-2)10-8-15/h3-11H,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=99.1415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.343 g/mol  logS: -4.16753  SlogP: 3.58072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171535  Sterimol/B1: 2.24057  Sterimol/B2: 2.56745  Sterimol/B3: 3.4094
  Sterimol/B4: 5.64878  Sterimol/L: 19.9889 
 
 Surface and Volume Properties
  Accessible surface: 569.359  Positive charged surface: 340.445  Negative charged surface: 228.913  Volume: 304.25
  Hydrophobic surface: 506.908  Hydrophilic surface: 62.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.