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NCID-ZINC04353684

 MMsINC code: MMs02383899
Type: Neutral
Formula: C17H19FN4O6
SMILES:   Fc1c(c2N(C3=NC(=O)NC(=O)C3=Nc2cc1C)CC(O)C(O)C(O)CO)C
InChI:   InChI=1/C17H19FN4O6/c1-6-3-8-13(7(2)11(6)18)22(4-9(24)14(26)10(25)5-23)15-12(19-8)16(27)21-17(28)20-15/h3,9-10,14,23-26H,4-5H2,1-2H3,(H,21,27,28)/t9-,10-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=111.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.359 g/mol  logS: -2.75067  SlogP: -0.94166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670913  Sterimol/B1: 2.46766  Sterimol/B2: 2.89033  Sterimol/B3: 4.13115
  Sterimol/B4: 9.72996  Sterimol/L: 15.8777 
 
 Surface and Volume Properties
  Accessible surface: 585.533  Positive charged surface: 360.13  Negative charged surface: 225.403  Volume: 328.5
  Hydrophobic surface: 283.127  Hydrophilic surface: 302.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.