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ENAMINE-ZINC06602720

 MMsINC code: MMs01683936
Type: Tautomer
Formula: C12H16N4S
SMILES:   s1cc(nc1N1CCN(CC1)C)-c1[nH]ccc1
InChI:   InChI=1/C12H16N4S/c1-15-5-7-16(8-6-15)12-14-11(9-17-12)10-3-2-4-13-10/h2-4,9,13H,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -1.63759  SlogP: 1.89  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252009  Sterimol/B1: 2.89107  Sterimol/B2: 3.19954  Sterimol/B3: 3.30493
  Sterimol/B4: 5.36223  Sterimol/L: 15.8034 
 
 Surface and Volume Properties
  Accessible surface: 469.616  Positive charged surface: 323.17  Negative charged surface: 146.446  Volume: 240.875
  Hydrophobic surface: 388.87  Hydrophilic surface: 80.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01683935
ENAMINE-ZINC06602720