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NCID-ZINC01671308

 MMsINC code: MMs02307310
Type: Tautomer
Formula: C10H14N4S
SMILES:   S(C(CC)(C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C10H14N4S/c1-4-10(2,3)15-9-7-8(12-5-11-7)13-6-14-9/h5-6H,4H2,1-3H3,(H,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.316 g/mol  logS: -3.988  SlogP: 2.6336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104376  Sterimol/B1: 2.48139  Sterimol/B2: 2.81852  Sterimol/B3: 4.29721
  Sterimol/B4: 6.12118  Sterimol/L: 12.5042 
 
 Surface and Volume Properties
  Accessible surface: 415.047  Positive charged surface: 299.185  Negative charged surface: 115.862  Volume: 210.75
  Hydrophobic surface: 240.029  Hydrophilic surface: 175.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02307309
NCID-ZINC01671308