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PUBCHEM-ZINC06190554

 MMsINC code: MMs03590781
Type: Tautomer
Formula: C14H17N3O4
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)\C=C(\O)/NC(C)C
InChI:   InChI=1/C14H17N3O4/c1-9(2)16-12(18)7-13(19)17-15-8-10-5-3-4-6-11(10)14(20)21/h3-9,16,18H,1-2H3,(H,17,19)(H,20,21)/b12-7+,15-8+

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Potential Energy
Epot(MMFF94)=63.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -2.39687  SlogP: 1.2323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179788  Sterimol/B1: 2.2896  Sterimol/B2: 4.0433  Sterimol/B3: 4.62371
  Sterimol/B4: 4.91238  Sterimol/L: 16.7617 
 
 Surface and Volume Properties
  Accessible surface: 558.189  Positive charged surface: 356.745  Negative charged surface: 201.445  Volume: 271.25
  Hydrophobic surface: 315.289  Hydrophilic surface: 242.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03590778
PUBCHEM-ZINC06190554