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IBS-ZINC06759126

 MMsINC code: MMs01969273
Type: Neutral
Formula: C14H16N4OS
SMILES:   s1c2c(ncnc2NCCOC)c2c1nc(cc2C)C
InChI:   InChI=1/C14H16N4OS/c1-8-6-9(2)18-14-10(8)11-12(20-14)13(17-7-16-11)15-4-5-19-3/h6-7H,4-5H2,1-3H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=53.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.375 g/mol  logS: -4.14768  SlogP: 2.91464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190882  Sterimol/B1: 2.76463  Sterimol/B2: 3.09633  Sterimol/B3: 3.40732
  Sterimol/B4: 7.1121  Sterimol/L: 16.2273 
 
 Surface and Volume Properties
  Accessible surface: 538.702  Positive charged surface: 397.023  Negative charged surface: 136.118  Volume: 269.75
  Hydrophobic surface: 434.446  Hydrophilic surface: 104.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.