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MDPI-ZINC01708314

 MMsINC code: MMs02175994
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1N(C)C(=O)NC=C1C(O)=O
InChI:   InChI=1/C6H6N2O4/c1-8-4(9)3(5(10)11)2-7-6(8)12/h2H,1H3,(H,7,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=-8.95446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -0.31249  SlogP: -0.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019019  Sterimol/B1: 2.09802  Sterimol/B2: 2.5131  Sterimol/B3: 2.51932
  Sterimol/B4: 5.38608  Sterimol/L: 9.90249 
 
 Surface and Volume Properties
  Accessible surface: 322.419  Positive charged surface: 205.539  Negative charged surface: 116.881  Volume: 134.25
  Hydrophobic surface: 120.068  Hydrophilic surface: 202.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02175995
MDPI-ZINC01708314