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PUBCHEM-ZINC06194846

 MMsINC code: MMs03597561
Type: Neutral
Formula: C15H16FN3O3
SMILES:   Fc1ccc(cc1)-c1[nH]nc(NC(=O)CCC(OCC)=O)c1
InChI:   InChI=1/C15H16FN3O3/c1-2-22-15(21)8-7-14(20)17-13-9-12(18-19-13)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=30.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.309 g/mol  logS: -3.52365  SlogP: 2.4976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0068236  Sterimol/B1: 2.37612  Sterimol/B2: 2.37668  Sterimol/B3: 3.27176
  Sterimol/B4: 6.54926  Sterimol/L: 19.4431 
 
 Surface and Volume Properties
  Accessible surface: 566.61  Positive charged surface: 340.273  Negative charged surface: 226.338  Volume: 278
  Hydrophobic surface: 382.322  Hydrophilic surface: 184.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.