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PUBCHEM-ZINC05134244

 MMsINC code: MMs03209203
Type: Neutral
Formula: C7H8N2O4
SMILES:   o1nc(O)c2c1C(NCC2)C(O)=O
InChI:   InChI=1/C7H8N2O4/c10-6-3-1-2-8-4(7(11)12)5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=59.6517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -0.05367  SlogP: -0.25293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986791  Sterimol/B1: 2.82504  Sterimol/B2: 3.24876  Sterimol/B3: 3.3712
  Sterimol/B4: 5.54083  Sterimol/L: 10.4094 
 
 Surface and Volume Properties
  Accessible surface: 341.886  Positive charged surface: 215.235  Negative charged surface: 126.65  Volume: 149
  Hydrophobic surface: 130.266  Hydrophilic surface: 211.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.