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MAYBRIDGE-ZINC01048947

 MMsINC code: MMs02157744
Type: Tautomer
Formula: C8H14N4S
SMILES:   s1cc(nc1NC(N)=N)C(C)(C)C
InChI:   InChI=1/C8H14N4S/c1-8(2,3)5-4-13-7(11-5)12-6(9)10/h4H,1-3H3,(H4,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.294 g/mol  logS: -2.12501  SlogP: 1.74597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898888  Sterimol/B1: 2.07197  Sterimol/B2: 3.44553  Sterimol/B3: 4.18695
  Sterimol/B4: 4.70862  Sterimol/L: 12.6703 
 
 Surface and Volume Properties
  Accessible surface: 401.554  Positive charged surface: 262.549  Negative charged surface: 139.005  Volume: 189.875
  Hydrophobic surface: 193.439  Hydrophilic surface: 208.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02157743
MAYBRIDGE-ZINC01048947