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PUBCHEM-ZINC05134904

 MMsINC code: MMs03209882
Type: Neutral
Formula: C5H8N2O4
SMILES:   O1NC(=O)CC1C(N)C(O)=O
InChI:   InChI=1/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/t2-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=35.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.129 g/mol  logS: 0.26437  SlogP: -1.7816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225021  Sterimol/B1: 2.54396  Sterimol/B2: 2.90248  Sterimol/B3: 3.80758
  Sterimol/B4: 3.84855  Sterimol/L: 10.4895 
 
 Surface and Volume Properties
  Accessible surface: 312.583  Positive charged surface: 187.148  Negative charged surface: 125.435  Volume: 128.875
  Hydrophobic surface: 68.8887  Hydrophilic surface: 243.6943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03209883
PUBCHEM-ZINC05134904