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APOLLO-ZINC00164150

MMsINC code: MMs00047470

Type: Tautomer
Formula: C8H11N5S
SMILES:   Sc1ccccc1NC(NC(N)=N)=N
InChI:   InChI=1/C8H11N5S/c9-7(10)13-8(11)12-5-3-1-2-4-6(5)14/h1-4,14H,(H6,9,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.277 g/mol  logS: -3.18221  SlogP: 0.80504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218613  Sterimol/B1: 2.29151  Sterimol/B2: 2.55702  Sterimol/B3: 2.59504
  Sterimol/B4: 6.68456  Sterimol/L: 13.0812 
 
 Surface and Volume Properties
  Accessible surface: 409.62  Positive charged surface: 247.262  Negative charged surface: 162.358  Volume: 190
  Hydrophobic surface: 176.982  Hydrophilic surface: 232.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  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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MMs00047469
APOLLO-ZINC00164150