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ACROSORGANICS-ZINC00901606

MMsINC code: MMs00008287

Type: Neutral
Formula: C5H4N2O4
SMILES:   O=C1NC(=O)NC=C1C(O)=O
InChI:   InChI=1/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

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Potential Energy
Epot(MMFF94)=-16.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.097 g/mol  logS: -0.41848  SlogP: -1.2057  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.04965e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09795  Sterimol/B3: 2.4876
  Sterimol/B4: 5.17622  Sterimol/L: 10.1969 
 
 Surface and Volume Properties
  Accessible surface: 290.287  Positive charged surface: 156.603  Negative charged surface: 133.684  Volume: 119.625
  Hydrophobic surface: 42.56  Hydrophilic surface: 247.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00008288
ACROSORGANICS-ZINC00901606