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NCID-ZINC01682029

 MMsINC code: MMs02315858
Type: Neutral
Formula: C12H16N4S
SMILES:   S(C(C)C)c1nc(nc2nc(cc(c12)C)C)N
InChI:   InChI=1/C12H16N4S/c1-6(2)17-11-9-7(3)5-8(4)14-10(9)15-12(13)16-11/h5-6H,1-4H3,(H2,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -5.21035  SlogP: 2.72434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430884  Sterimol/B1: 2.30742  Sterimol/B2: 2.78156  Sterimol/B3: 3.38137
  Sterimol/B4: 8.29491  Sterimol/L: 13.7967 
 
 Surface and Volume Properties
  Accessible surface: 461.952  Positive charged surface: 310.344  Negative charged surface: 146.601  Volume: 237.375
  Hydrophobic surface: 290.717  Hydrophilic surface: 171.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.