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ASINEX-ZINC00518398

 MMsINC code: MMs00137783
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1NC(=O)N(C=C1)CC(O)=O
InChI:   InChI=1/C6H6N2O4/c9-4-1-2-8(3-5(10)11)6(12)7-4/h1-2H,3H2,(H,10,11)(H,7,9,12)

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Potential Energy
Epot(MMFF94)=-7.51189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -0.3029  SlogP: -0.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111233  Sterimol/B1: 2.4207  Sterimol/B2: 2.96975  Sterimol/B3: 3.18986
  Sterimol/B4: 5.14545  Sterimol/L: 10.9622 
 
 Surface and Volume Properties
  Accessible surface: 320.758  Positive charged surface: 177.457  Negative charged surface: 143.3  Volume: 135.125
  Hydrophobic surface: 101.408  Hydrophilic surface: 219.35
 
 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


MMs00137784
ASINEX-ZINC00518398