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PUBCHEM-ZINC06072254

 MMsINC code: MMs03525114
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1NC(=O)N(C)C(=C1)C(O)=O
InChI:   InChI=1/C6H6N2O4/c1-8-3(5(10)11)2-4(9)7-6(8)12/h2H,1H3,(H,10,11)(H,7,9,12)

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Potential Energy
Epot(MMFF94)=-5.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -0.6017  SlogP: -0.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249888  Sterimol/B1: 2.07918  Sterimol/B2: 2.29566  Sterimol/B3: 2.5064
  Sterimol/B4: 6.21497  Sterimol/L: 9.40422 
 
 Surface and Volume Properties
  Accessible surface: 314.587  Positive charged surface: 194.315  Negative charged surface: 120.272  Volume: 134.5
  Hydrophobic surface: 103.703  Hydrophilic surface: 210.884
 
 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


MMs03525115
PUBCHEM-ZINC06072254