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PUBCHEM-ZINC00202829

 MMsINC code: MMs02639012
Type: Neutral
Formula: C16H16FN3O3
SMILES:   Fc1ccc(NC(=O)CC(NCc2ncccc2)C(O)=O)cc1
InChI:   InChI=1/C16H16FN3O3/c17-11-4-6-12(7-5-11)20-15(21)9-14(16(22)23)19-10-13-3-1-2-8-18-13/h1-8,14,19H,9-10H2,(H,20,21)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=79.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.32 g/mol  logS: -2.18933  SlogP: 2.0587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918873  Sterimol/B1: 2.47386  Sterimol/B2: 3.72246  Sterimol/B3: 3.87519
  Sterimol/B4: 9.82282  Sterimol/L: 14.9161 
 
 Surface and Volume Properties
  Accessible surface: 555.879  Positive charged surface: 340.795  Negative charged surface: 215.085  Volume: 287.625
  Hydrophobic surface: 416.932  Hydrophilic surface: 138.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.