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NCID-ZINC01708260

 MMsINC code: MMs02336134
Type: Ionized
Formula: C6H2N2O5-2
SMILES:   O=C1NC(=CC(=N1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H4N2O5/c9-4(10)2-1-3(5(11)12)8-6(13)7-2/h1H,(H,9,10)(H,11,12)(H,7,8,13)/p-2

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Potential Energy
Epot(MMFF94)=44.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.091 g/mol  logS: -1.47798  SlogP: -3.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21124e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09703  Sterimol/B3: 3.28827
  Sterimol/B4: 5.76098  Sterimol/L: 10.7574 
 
 Surface and Volume Properties
  Accessible surface: 313.413  Positive charged surface: 105.991  Negative charged surface: 207.422  Volume: 134.625
  Hydrophobic surface: 33.4484  Hydrophilic surface: 279.9646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02336133
NCID-ZINC01708260