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PUBCHEM-ZINC06071452

 MMsINC code: MMs03524279
Type: Neutral
Formula: C17H19N3O4
SMILES:   Oc1c2NC(O)C3N(CC(=C3)\C=C\C(=O)NC)C(=O)c2ccc1C
InChI:   InChI=1/C17H19N3O4/c1-9-3-5-11-14(15(9)22)19-16(23)12-7-10(4-6-13(21)18-2)8-20(12)17(11)24/h3-7,12,16,19,22-23H,8H2,1-2H3,(H,18,21)/b6-4+/t12-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=131.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -2.18967  SlogP: 0.49752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385448  Sterimol/B1: 2.92306  Sterimol/B2: 3.79452  Sterimol/B3: 4.37553
  Sterimol/B4: 4.68482  Sterimol/L: 18.6492 
 
 Surface and Volume Properties
  Accessible surface: 562.003  Positive charged surface: 374.409  Negative charged surface: 187.594  Volume: 304.875
  Hydrophobic surface: 364.709  Hydrophilic surface: 197.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.