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PUBCHEM-ZINC03780484

 MMsINC code: MMs03075875
Type: Ionized
Formula: C6H6N2O5-2
SMILES:   O=C1NC(CC(N1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H8N2O5/c9-4(10)2-1-3(5(11)12)8-6(13)7-2/h2-3H,1H2,(H,9,10)(H,11,12)(H2,7,8,13)/p-2/t2-,3-/m1/s1

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Potential Energy
Epot(MMFF94)=23.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.123 g/mol  logS: -0.46752  SlogP: -4.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191784  Sterimol/B1: 2.51409  Sterimol/B2: 2.92123  Sterimol/B3: 3.84684
  Sterimol/B4: 5.73206  Sterimol/L: 10.2748 
 
 Surface and Volume Properties
  Accessible surface: 327.524  Positive charged surface: 158.201  Negative charged surface: 169.324  Volume: 141.875
  Hydrophobic surface: 64.9162  Hydrophilic surface: 262.6078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03075874
PUBCHEM-ZINC03780484