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NCID-ZINC04715000

 MMsINC code: MMs02395933
Type: Neutral
Formula: C8H9N3O4
SMILES:   O=C1NC(=NC(=C1)CC(O)=O)NC(=O)C
InChI:   InChI=1/C8H9N3O4/c1-4(12)9-8-10-5(3-7(14)15)2-6(13)11-8/h2H,3H2,1H3,(H,14,15)(H2,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-3.79161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.177 g/mol  logS: -1.07905  SlogP: -1.0331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648973  Sterimol/B1: 2.87575  Sterimol/B2: 2.96235  Sterimol/B3: 3.28505
  Sterimol/B4: 6.76986  Sterimol/L: 11.6165 
 
 Surface and Volume Properties
  Accessible surface: 401.709  Positive charged surface: 251.83  Negative charged surface: 149.879  Volume: 176.25
  Hydrophobic surface: 158.792  Hydrophilic surface: 242.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs02395934
NCID-ZINC04715000