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NCID-ZINC05574394

 MMsINC code: MMs02477026
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1NC(=O)NC(C)=C1C(O)=O
InChI:   InChI=1/C6H6N2O4/c1-2-3(5(10)11)4(9)8-6(12)7-2/h1H3,(H,10,11)(H2,7,8,9,12)

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Potential Energy
Epot(MMFF94)=-5.97323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -0.72464  SlogP: -0.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249767  Sterimol/B1: 2.09036  Sterimol/B2: 2.3135  Sterimol/B3: 2.50701
  Sterimol/B4: 6.53889  Sterimol/L: 9.95687 
 
 Surface and Volume Properties
  Accessible surface: 315.223  Positive charged surface: 184.152  Negative charged surface: 131.071  Volume: 133.125
  Hydrophobic surface: 81.6212  Hydrophilic surface: 233.6018
 
 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


MMs02477027
NCID-ZINC05574394