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PUBCHEM-ZINC02539434

 MMsINC code: MMs02896424
Type: Ionized
Formula: C8H9N2O4-
SMILES:   O=C(NC(NC(=O)C=C)C(=O)[O-])C=C
InChI:   InChI=1/C8H10N2O4/c1-3-5(11)9-7(8(13)14)10-6(12)4-2/h3-4,7H,1-2H2,(H,9,11)(H,10,12)(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=18.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.17 g/mol  logS: -1.06516  SlogP: -2.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851263  Sterimol/B1: 2.26489  Sterimol/B2: 3.14952  Sterimol/B3: 3.19065
  Sterimol/B4: 6.81938  Sterimol/L: 12.6778 
 
 Surface and Volume Properties
  Accessible surface: 406.546  Positive charged surface: 182.417  Negative charged surface: 224.129  Volume: 177.5
  Hydrophobic surface: 156.996  Hydrophilic surface: 249.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02896423
PUBCHEM-ZINC02539434