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PUBCHEM-ZINC05830821

 MMsINC code: MMs03405508
Type: Neutral
Formula: C8H16FN3O2
SMILES:   FC(CC(N)C(O)=O)CC\N=C(\N)/C
InChI:   InChI=1/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=31.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.233 g/mol  logS: -0.38566  SlogP: 0.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655793  Sterimol/B1: 2.62084  Sterimol/B2: 2.66977  Sterimol/B3: 4.00013
  Sterimol/B4: 4.37827  Sterimol/L: 14.4804 
 
 Surface and Volume Properties
  Accessible surface: 430.258  Positive charged surface: 290.501  Negative charged surface: 139.757  Volume: 192.375
  Hydrophobic surface: 194.735  Hydrophilic surface: 235.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.