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NCID-ZINC01564547

 MMsINC code: MMs02226206
Type: Neutral
Formula: C6H8N2O4
SMILES:   O=C1NC(=O)NC1(CC(O)=O)C
InChI:   InChI=1/C6H8N2O4/c1-6(2-3(9)10)4(11)7-5(12)8-6/h2H2,1H3,(H,9,10)(H2,7,8,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.73562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.14 g/mol  logS: -0.34545  SlogP: -0.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293671  Sterimol/B1: 2.17177  Sterimol/B2: 2.44324  Sterimol/B3: 4.27395
  Sterimol/B4: 5.36633  Sterimol/L: 9.89846 
 
 Surface and Volume Properties
  Accessible surface: 325.432  Positive charged surface: 188.988  Negative charged surface: 136.443  Volume: 138.875
  Hydrophobic surface: 77.3372  Hydrophilic surface: 248.0948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02226207
NCID-ZINC01564547