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PUBCHEM-ZINC00396152

 MMsINC code: MMs02673356
Type: Neutral
Formula: C7H8N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(O)=O
InChI:   InChI=1/C7H8N2O4/c1-4-2-9(3-5(10)11)7(13)8-6(4)12/h2H,3H2,1H3,(H,10,11)(H,8,12,13)

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Potential Energy
Epot(MMFF94)=-4.70503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -0.31985  SlogP: -0.4734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975366  Sterimol/B1: 2.43998  Sterimol/B2: 2.99981  Sterimol/B3: 3.20907
  Sterimol/B4: 5.54725  Sterimol/L: 10.7502 
 
 Surface and Volume Properties
  Accessible surface: 351.48  Positive charged surface: 206.819  Negative charged surface: 144.661  Volume: 151.625
  Hydrophobic surface: 135.886  Hydrophilic surface: 215.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02673357
PUBCHEM-ZINC00396152