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PUBCHEM-ZINC05117600

 MMsINC code: MMs03205170
Type: Neutral
Formula: C6H8FN3O3
SMILES:   FCC(O)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=48.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.146 g/mol  logS: -1.39623  SlogP: 0.3881  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110139  Sterimol/B1: 2.5887  Sterimol/B2: 2.98564  Sterimol/B3: 3.19085
  Sterimol/B4: 5.84979  Sterimol/L: 10.4383 
 
 Surface and Volume Properties
  Accessible surface: 344.536  Positive charged surface: 192.927  Negative charged surface: 151.61  Volume: 151.75
  Hydrophobic surface: 165.807  Hydrophilic surface: 178.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.