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IBS-ZINC02279704

 MMsINC code: MMs01822653
Type: Neutral
Formula: C18H20F3N5O3
SMILES:   FC(F)(F)c1cc(ccc1)Cn1c2c(nc1NCC(O)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C18H20F3N5O3/c1-10(27)8-22-16-23-14-13(15(28)25(3)17(29)24(14)2)26(16)9-11-5-4-6-12(7-11)18(19,20)21/h4-7,10,27H,8-9H2,1-3H3,(H,22,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.384 g/mol  logS: -4.03565  SlogP: 2.9626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117884  Sterimol/B1: 2.68359  Sterimol/B2: 3.32034  Sterimol/B3: 4.20844
  Sterimol/B4: 9.72689  Sterimol/L: 15.0142 
 
 Surface and Volume Properties
  Accessible surface: 627.611  Positive charged surface: 393.944  Negative charged surface: 233.667  Volume: 351.125
  Hydrophobic surface: 368.043  Hydrophilic surface: 259.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.