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ASINEX-ZINC00075730

 MMsINC code: MMs00070040
Type: Tautomer
Formula: C15H19N5
SMILES:   n1c(cc(nc1NC(Nc1cc(C)c(cc1)C)=N)C)C
InChI:   InChI=1/C15H19N5/c1-9-5-6-13(7-10(9)2)19-14(16)20-15-17-11(3)8-12(4)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -4.53203  SlogP: 3.16905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337234  Sterimol/B1: 3.38286  Sterimol/B2: 3.39101  Sterimol/B3: 3.581
  Sterimol/B4: 5.87782  Sterimol/L: 16.5709 
 
 Surface and Volume Properties
  Accessible surface: 542.699  Positive charged surface: 363.683  Negative charged surface: 179.016  Volume: 272.25
  Hydrophobic surface: 442.631  Hydrophilic surface: 100.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00070039
ASINEX-ZINC00075730