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PUBCHEM-ZINC00231544

 MMsINC code: MMs02642756
Type: Neutral
Formula: C7H8FN3O3
SMILES:   FC=1N=C(NC(=O)C=1)NCCC(O)=O
InChI:   InChI=1/C7H8FN3O3/c8-4-3-5(12)11-7(10-4)9-2-1-6(13)14/h3H,1-2H2,(H,13,14)(H2,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-42.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.157 g/mol  logS: -1.06403  SlogP: -0.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156856  Sterimol/B1: 2.37401  Sterimol/B2: 2.37613  Sterimol/B3: 3.69059
  Sterimol/B4: 4.08321  Sterimol/L: 13.1865 
 
 Surface and Volume Properties
  Accessible surface: 375.118  Positive charged surface: 218.051  Negative charged surface: 157.067  Volume: 162.875
  Hydrophobic surface: 147.246  Hydrophilic surface: 227.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02642757
PUBCHEM-ZINC00231544