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PUBCHEM-ZINC05117669

 MMsINC code: MMs03205236
Type: Neutral
Formula: C6H8N2O3
SMILES:   OC(Cc1[nH]ccn1)C(O)=O
InChI:   InChI=1/C6H8N2O3/c9-4(6(10)11)3-5-7-1-2-8-5/h1-2,4,9H,3H2,(H,7,8)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=19.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.141 g/mol  logS: 0.35075  SlogP: -0.60233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575217  Sterimol/B1: 2.7732  Sterimol/B2: 2.88074  Sterimol/B3: 3.22814
  Sterimol/B4: 4.06507  Sterimol/L: 11.0113 
 
 Surface and Volume Properties
  Accessible surface: 334.717  Positive charged surface: 231.77  Negative charged surface: 102.946  Volume: 137.125
  Hydrophobic surface: 138.079  Hydrophilic surface: 196.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03205237
PUBCHEM-ZINC05117669