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ASINEX-ZINC04477297

MMsINC code: MMs00340157

Type: Tautomer
Formula: C15H20FN5
SMILES:   Fc1ccc(cc1)Cn1nnnc1CN1CCC(CC1)C
InChI:   InChI=1/C15H20FN5/c1-12-6-8-20(9-7-12)11-15-17-18-19-21(15)10-13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.358 g/mol  logS: -2.26499  SlogP: 2.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853349  Sterimol/B1: 2.61727  Sterimol/B2: 3.61993  Sterimol/B3: 4.78799
  Sterimol/B4: 5.8071  Sterimol/L: 15.7708 
 
 Surface and Volume Properties
  Accessible surface: 518.701  Positive charged surface: 317.501  Negative charged surface: 167.506  Volume: 281.625
  Hydrophobic surface: 447.11  Hydrophilic surface: 71.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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MMs00340156
ASINEX-ZINC04477297