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PUBCHEM-ZINC02558506

 MMsINC code: MMs02900820
Type: Tautomer
Formula: C13H15N3OS
SMILES:   s1c(C)c(C)c(C(=O)NCc2cccnc2)c1N
InChI:   InChI=1/C13H15N3OS/c1-8-9(2)18-12(14)11(8)13(17)16-7-10-4-3-5-15-6-10/h3-6H,7,14H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -2.20052  SlogP: 2.53854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100035  Sterimol/B1: 2.34718  Sterimol/B2: 3.2332  Sterimol/B3: 4.18111
  Sterimol/B4: 6.88062  Sterimol/L: 14.6239 
 
 Surface and Volume Properties
  Accessible surface: 493.416  Positive charged surface: 308.327  Negative charged surface: 185.089  Volume: 249.25
  Hydrophobic surface: 380.598  Hydrophilic surface: 112.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02900818
PUBCHEM-ZINC02558506