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PUBCHEM-ZINC06536369

 MMsINC code: MMs03787253
Type: Neutral
Formula: C18H16N4S
SMILES:   s1c(ccc1-c1ccc(cc1)C(N)=N)-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C18H16N4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)

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Potential Energy
Epot(MMFF94)=76.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -6.73475  SlogP: 3.65024  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.90778e-07  Sterimol/B1: 2.17676  Sterimol/B2: 2.19323  Sterimol/B3: 2.75064
  Sterimol/B4: 5.21544  Sterimol/L: 20.0774 
 
 Surface and Volume Properties
  Accessible surface: 556.892  Positive charged surface: 281.723  Negative charged surface: 275.169  Volume: 304
  Hydrophobic surface: 329.684  Hydrophilic surface: 227.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs03787254
PUBCHEM-ZINC06536369