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ASINEX-ZINC00879324

MMsINC code: MMs00205152

Type: Neutral
Formula: C18H16F3N3O3
SMILES:   FC(F)(F)C1(O)N(N=C(C1)c1cccnc1)C(=O)COc1ccccc1C
InChI:   InChI=1/C18H16F3N3O3/c1-12-5-2-3-7-15(12)27-11-16(25)24-17(26,18(19,20)21)9-14(23-24)13-6-4-8-22-10-13/h2-8,10,26H,9,11H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.338 g/mol  logS: -3.67728  SlogP: 3.07622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252022  Sterimol/B1: 3.13854  Sterimol/B2: 3.73881  Sterimol/B3: 4.4227
  Sterimol/B4: 7.17357  Sterimol/L: 16.3975 
 
 Surface and Volume Properties
  Accessible surface: 604.903  Positive charged surface: 335.179  Negative charged surface: 269.724  Volume: 323.75
  Hydrophobic surface: 433.878  Hydrophilic surface: 171.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.