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NCID-ZINC01642634

 MMsINC code: MMs02284373
Type: Neutral
Formula: C6H4N2O6
SMILES:   O=C1NC(=O)NC(C(O)=O)=C1C(O)=O
InChI:   InChI=1/C6H4N2O6/c9-3-1(4(10)11)2(5(12)13)7-6(14)8-3/h(H,10,11)(H,12,13)(H2,7,8,9,14)

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Potential Energy
Epot(MMFF94)=-15.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.106 g/mol  logS: -0.71312  SlogP: -1.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476372  Sterimol/B1: 2.69279  Sterimol/B2: 3.03776  Sterimol/B3: 3.90515
  Sterimol/B4: 4.34385  Sterimol/L: 9.23025 
 
 Surface and Volume Properties
  Accessible surface: 335.079  Positive charged surface: 180.446  Negative charged surface: 154.634  Volume: 140.5
  Hydrophobic surface: 12.334  Hydrophilic surface: 322.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02284374
NCID-ZINC01642634