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PUBCHEM-ZINC05624709

 MMsINC code: MMs03327223
Type: Ionized
Formula: C15H14N3O5-
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1/C(=N/c1ccc(cc1)C(=O)[O-])/C
InChI:   InChI=1/C15H15N3O5/c1-8(16-10-6-4-9(5-7-10)14(21)22)11-12(19)17(2)15(23)18(3)13(11)20/h4-7,19H,1-3H3,(H,21,22)/p-1/b16-8-

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Potential Energy
Epot(MMFF94)=20.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.293 g/mol  logS: -2.66114  SlogP: 0.4359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.476316  Sterimol/B1: 2.18575  Sterimol/B2: 4.42585  Sterimol/B3: 4.9803
  Sterimol/B4: 8.05233  Sterimol/L: 12.1087 
 
 Surface and Volume Properties
  Accessible surface: 512.337  Positive charged surface: 315.471  Negative charged surface: 196.865  Volume: 280.375
  Hydrophobic surface: 335.98  Hydrophilic surface: 176.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03327222
PUBCHEM-ZINC05624709