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ENAMINE-ZINC03394271

 MMsINC code: MMs01415727
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)NC=C1
InChI:   InChI=1/C6H6N2O4/c9-4-1-2-7-6(12)8(4)3-5(10)11/h1-2H,3H2,(H,7,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=-12.095 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: 0.111456  Sterimol/B1: 2.81754  Sterimol/B2: 2.98785  Sterimol/B3: 3.17075
  Sterimol/B4: 5.1135  Sterimol/L: 10.5855 
 
 Surface and Volume Properties
  Accessible surface: 317.215  Positive charged surface: 172.413  Negative charged surface: 144.802  Volume: 134.625
  Hydrophobic surface: 115.927  Hydrophilic surface: 201.288
 
 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


MMs01415728
ENAMINE-ZINC03394271