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PUBCHEM-ZINC00999858

 MMsINC code: MMs02753250
Type: Neutral
Formula: C16H18FN3O
SMILES:   Fc1ccc(cc1)Cn1nc(NC(=O)C2CCCC2)cc1
InChI:   InChI=1/C16H18FN3O/c17-14-7-5-12(6-8-14)11-20-10-9-15(19-20)18-16(21)13-3-1-2-4-13/h5-10,13H,1-4,11H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=46.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.338 g/mol  logS: -3.63046  SlogP: 3.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638089  Sterimol/B1: 2.49905  Sterimol/B2: 4.09318  Sterimol/B3: 5.09585
  Sterimol/B4: 5.60669  Sterimol/L: 15.5197 
 
 Surface and Volume Properties
  Accessible surface: 542.228  Positive charged surface: 348.646  Negative charged surface: 193.582  Volume: 274.875
  Hydrophobic surface: 456.145  Hydrophilic surface: 86.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.