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ASINEX-ZINC02172610

 MMsINC code: MMs00264443
Type: Neutral
Formula: C7H8N2O4
SMILES:   O=C1N(C)C(=O)N(C)C(=C1)C(O)=O
InChI:   InChI=1/C7H8N2O4/c1-8-4(6(11)12)3-5(10)9(2)7(8)13/h3H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=3.24724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -0.49571  SlogP: -0.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286093  Sterimol/B1: 2.30405  Sterimol/B2: 2.38248  Sterimol/B3: 2.50589
  Sterimol/B4: 6.17018  Sterimol/L: 10.5352 
 
 Surface and Volume Properties
  Accessible surface: 340.244  Positive charged surface: 238.585  Negative charged surface: 101.659  Volume: 154.125
  Hydrophobic surface: 179.384  Hydrophilic surface: 160.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00264444
ASINEX-ZINC02172610