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PUBCHEM-ZINC05974203

 MMsINC code: MMs03469853
Type: Neutral
Formula: C19H16N6S
SMILES:   s1c(ccc1-c1[nH]c2cc(ccc2n1)C(N)=N)-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C19H16N6S/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.445 g/mol  logS: -7.41373  SlogP: 3.52654  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.88682e-08  Sterimol/B1: 2.17756  Sterimol/B2: 2.19244  Sterimol/B3: 3.26854
  Sterimol/B4: 5.56539  Sterimol/L: 21.7138 
 
 Surface and Volume Properties
  Accessible surface: 605.047  Positive charged surface: 322.973  Negative charged surface: 282.074  Volume: 333.875
  Hydrophobic surface: 343.242  Hydrophilic surface: 261.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03469854
PUBCHEM-ZINC05974203