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ACROSORGANICS-ZINC04202413

 MMsINC code: MMs00016679
Type: Ionized
Formula: C6H2N2O4-2
SMILES:   O=C([O-])c1ncc(nc1)C(=O)[O-]
InChI:   InChI=1/C6H4N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2

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Potential Energy
Epot(MMFF94)=78.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.092 g/mol  logS: 0.36586  SlogP: -2.7964  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.49267e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09787  Sterimol/B3: 2.39449
  Sterimol/B4: 4.568  Sterimol/L: 10.658 
 
 Surface and Volume Properties
  Accessible surface: 303.931  Positive charged surface: 136.913  Negative charged surface: 167.017  Volume: 127.875
  Hydrophobic surface: 90.5636  Hydrophilic surface: 213.3674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00016678
ACROSORGANICS-ZINC04202413