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PUBCHEM-ZINC05157927

 MMsINC code: MMs03214268
Type: Neutral
Formula: C8H8N2O4
SMILES:   O=C1NC(=O)N(CC=C)C(=C1)C(O)=O
InChI:   InChI=1/C8H8N2O4/c1-2-3-10-5(7(12)13)4-6(11)9-8(10)14/h2,4H,1,3H2,(H,12,13)(H,9,11,14)

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Potential Energy
Epot(MMFF94)=-0.0871008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -1.09793  SlogP: -0.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105747  Sterimol/B1: 2.37066  Sterimol/B2: 3.50345  Sterimol/B3: 4.00183
  Sterimol/B4: 5.55766  Sterimol/L: 10.775 
 
 Surface and Volume Properties
  Accessible surface: 358.218  Positive charged surface: 202.394  Negative charged surface: 155.824  Volume: 165.5
  Hydrophobic surface: 107.218  Hydrophilic surface: 251
 
 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


MMs03214269
PUBCHEM-ZINC05157927