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ASINEX-ZINC02416092

 MMsINC code: MMs00271005
Type: Neutral
Formula: C24H20FN5O
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2nc(c3c(n2)c(ccc3)C)C)C1
InChI:   InChI=1/C24H20FN5O/c1-13-4-3-5-18-14(2)27-24(29-22(13)18)30-23-26-12-19-20(28-23)10-16(11-21(19)31)15-6-8-17(25)9-7-15/h3-9,12,16H,10-11H2,1-2H3,(H,26,27,28,29,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.456 g/mol  logS: -6.85747  SlogP: 4.83201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229146  Sterimol/B1: 1.969  Sterimol/B2: 3.67075  Sterimol/B3: 3.80598
  Sterimol/B4: 8.44092  Sterimol/L: 21.0076 
 
 Surface and Volume Properties
  Accessible surface: 669.454  Positive charged surface: 413.88  Negative charged surface: 250.263  Volume: 384.5
  Hydrophobic surface: 554.241  Hydrophilic surface: 115.213
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.