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PUBCHEM-ZINC06694204

 MMsINC code: MMs03842167
Type: Neutral
Formula: C16H16N6S
SMILES:   S=C(Nc1[nH]c(C)c(n1)\C=C\C=C)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H16N6S/c1-3-4-7-11-10(2)17-14(18-11)21-16(23)22-15-19-12-8-5-6-9-13(12)20-15/h3-9H,1H2,2H3,(H4,17,18,19,20,21,22,23)/b7-4+

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Potential Energy
Epot(MMFF94)=75.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.412 g/mol  logS: -6.76491  SlogP: 3.60252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0022389  Sterimol/B1: 2.35182  Sterimol/B2: 2.52  Sterimol/B3: 2.84891
  Sterimol/B4: 8.85455  Sterimol/L: 16.9366 
 
 Surface and Volume Properties
  Accessible surface: 588.355  Positive charged surface: 350.434  Negative charged surface: 237.921  Volume: 305.25
  Hydrophobic surface: 371.453  Hydrophilic surface: 216.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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.