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ACROSORGANICS-ZINC04202413

 MMsINC code: MMs00016678
Type: Neutral
Formula: C6H4N2O4
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=63.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.108 g/mol  logS: 0.88676  SlogP: -0.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.55372e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 2.45814
  Sterimol/B4: 4.91099  Sterimol/L: 11.6869 
 
 Surface and Volume Properties
  Accessible surface: 321.128  Positive charged surface: 198.307  Negative charged surface: 122.821  Volume: 132.75
  Hydrophobic surface: 80.5643  Hydrophilic surface: 240.5637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00016679
ACROSORGANICS-ZINC04202413