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MAYBRIDGE-ZINC00159160

 MMsINC code: MMs02143726
Type: Tautomer
Formula: C16H19N5S
SMILES:   s1c2c(ncnc2N2CCN(CC2)C)c2c1nc(cc2C)C
InChI:   InChI=1/C16H19N5S/c1-10-8-11(2)19-16-12(10)13-14(22-16)15(18-9-17-13)21-6-4-20(3)5-7-21/h8-9H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.429 g/mol  logS: -4.18272  SlogP: 2.60814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241105  Sterimol/B1: 2.82965  Sterimol/B2: 3.37241  Sterimol/B3: 3.45999
  Sterimol/B4: 7.21986  Sterimol/L: 16.339 
 
 Surface and Volume Properties
  Accessible surface: 543.305  Positive charged surface: 417.262  Negative charged surface: 120.482  Volume: 298.25
  Hydrophobic surface: 454.847  Hydrophilic surface: 88.458
 
 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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Parent related molecule:


MMs02143725
MAYBRIDGE-ZINC00159160