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PUBCHEM-ZINC04771524

 MMsINC code: MMs03168538
Type: Neutral
Formula: C6H8FN3O2
SMILES:   Fc1nc[nH]c1CC(N)C(O)=O
InChI:   InChI=1/C6H8FN3O2/c7-5-4(9-2-10-5)1-3(8)6(11)12/h2-3H,1,8H2,(H,9,10)(H,11,12)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.147 g/mol  logS: -0.47049  SlogP: -0.49683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882293  Sterimol/B1: 2.57502  Sterimol/B2: 2.82228  Sterimol/B3: 3.30816
  Sterimol/B4: 4.301  Sterimol/L: 10.9384 
 
 Surface and Volume Properties
  Accessible surface: 332.637  Positive charged surface: 218.077  Negative charged surface: 114.56  Volume: 141.625
  Hydrophobic surface: 134.774  Hydrophilic surface: 197.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.