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PUBCHEM-ZINC05161820

 MMsINC code: MMs03217282
Type: Neutral
Formula: C17H16N4S
SMILES:   s1c2cc(N=Nc3ccc(N4CCCC4)cc3)ccc2nc1
InChI:   InChI=1/C17H16N4S/c1-2-10-21(9-1)15-6-3-13(4-7-15)19-20-14-5-8-16-17(11-14)22-12-18-16/h3-8,11-12H,1-2,9-10H2/b20-19+

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Potential Energy
Epot(MMFF94)=127.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -4.44258  SlogP: 5.3119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150687  Sterimol/B1: 2.45629  Sterimol/B2: 2.48716  Sterimol/B3: 3.68963
  Sterimol/B4: 5.83132  Sterimol/L: 19.1175 
 
 Surface and Volume Properties
  Accessible surface: 559.662  Positive charged surface: 346.271  Negative charged surface: 213.391  Volume: 294.25
  Hydrophobic surface: 485.817  Hydrophilic surface: 73.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.