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PUBCHEM-ZINC05355085

 MMsINC code: MMs03246693
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1NC(=O)NC(C1)C(OC)=O
InChI:   InChI=1/C6H8N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h3H,2H2,1H3,(H2,7,8,9,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.43057  SlogP: -1.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565935  Sterimol/B1: 2.83617  Sterimol/B2: 2.98694  Sterimol/B3: 3.89706
  Sterimol/B4: 4.00657  Sterimol/L: 10.9979 
 
 Surface and Volume Properties
  Accessible surface: 338.696  Positive charged surface: 227.379  Negative charged surface: 111.317  Volume: 142.75
  Hydrophobic surface: 148.906  Hydrophilic surface: 189.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.