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ASINEX-ZINC00085315

 MMsINC code: MMs00072209
Type: Tautomer
Formula: C15H19N5
SMILES:   n1c(cc(nc1NC(Nc1cc(ccc1C)C)=N)C)C
InChI:   InChI=1/C15H19N5/c1-9-5-6-10(2)13(7-9)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)=34.9629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.352 g/mol  logS: -4.21858  SlogP: 3.16905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106066  Sterimol/B1: 2.3945  Sterimol/B2: 3.57481  Sterimol/B3: 5.26863
  Sterimol/B4: 6.56139  Sterimol/L: 15.9142 
 
 Surface and Volume Properties
  Accessible surface: 536.367  Positive charged surface: 364.715  Negative charged surface: 171.652  Volume: 275.125
  Hydrophobic surface: 447.455  Hydrophilic surface: 88.912
 
 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:


MMs00072208
ASINEX-ZINC00085315