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NCID-ZINC01701507

 MMsINC code: MMs02331053
Type: Neutral
Formula: C8H12FN3O3
SMILES:   FCCN(CCO)C1=CNC(=O)NC1=O
InChI:   InChI=1/C8H12FN3O3/c9-1-2-12(3-4-13)6-5-10-8(15)11-7(6)14/h5,13H,1-4H2,(H2,10,11,14,15)

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Potential Energy
Epot(MMFF94)=36.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.2 g/mol  logS: -0.49764  SlogP: -1.069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.288622  Sterimol/B1: 2.343  Sterimol/B2: 3.66905  Sterimol/B3: 5.02814
  Sterimol/B4: 5.3173  Sterimol/L: 10.7917 
 
 Surface and Volume Properties
  Accessible surface: 390.213  Positive charged surface: 266.742  Negative charged surface: 123.47  Volume: 183.375
  Hydrophobic surface: 154.166  Hydrophilic surface: 236.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.