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NCID-ZINC01660833

 MMsINC code: MMs02298055
Type: Neutral
Formula: C11H16FN3O4
SMILES:   Fc1nc[nH]c1CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C11H16FN3O4/c1-11(2,3)19-10(18)15-7(9(16)17)4-6-8(12)14-5-13-6/h5,7H,4H2,1-3H3,(H,13,14)(H,15,18)(H,16,17)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=31.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.264 g/mol  logS: -2.01015  SlogP: 1.06917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126873  Sterimol/B1: 3.55651  Sterimol/B2: 3.57771  Sterimol/B3: 4.59436
  Sterimol/B4: 6.64813  Sterimol/L: 11.9612 
 
 Surface and Volume Properties
  Accessible surface: 494.246  Positive charged surface: 323.255  Negative charged surface: 170.991  Volume: 240.5
  Hydrophobic surface: 262.796  Hydrophilic surface: 231.45
 
 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


MMs02298056
NCID-ZINC01660833