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IBS-ZINC02241650

 MMsINC code: MMs01813524
Type: Neutral
Formula: C10H9F3N4O
SMILES:   FC(F)(F)C=1NN(C(=O)C=1)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H9F3N4O/c1-5-3-6(2)15-9(14-5)17-8(18)4-7(16-17)10(11,12)13/h3-4,16H,1-2H3

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Potential Energy
Epot(MMFF94)=67.1571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.203 g/mol  logS: -3.11285  SlogP: 1.81074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219243  Sterimol/B1: 2.12314  Sterimol/B2: 2.63778  Sterimol/B3: 2.63853
  Sterimol/B4: 7.2765  Sterimol/L: 12.9161 
 
 Surface and Volume Properties
  Accessible surface: 445.684  Positive charged surface: 213.229  Negative charged surface: 232.455  Volume: 205.5
  Hydrophobic surface: 252.223  Hydrophilic surface: 193.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.