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PUBCHEM-ZINC06614444

 MMsINC code: MMs03819573
Type: Neutral
Formula: C17H15BrN4OS
SMILES:   Brc1cc2c([nH]c(O)c2N=NC(=S)Nc2cccc(C)c2C)cc1
InChI:   InChI=1/C17H15BrN4OS/c1-9-4-3-5-13(10(9)2)20-17(24)22-21-15-12-8-11(18)6-7-14(12)19-16(15)23/h3-8,19,23H,1-2H3,(H,20,24)/b22-21+

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Potential Energy
Epot(MMFF94)=120.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.304 g/mol  logS: -6.70516  SlogP: 5.73354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311077  Sterimol/B1: 2.64149  Sterimol/B2: 3.97902  Sterimol/B3: 4.00029
  Sterimol/B4: 5.98481  Sterimol/L: 18.0558 
 
 Surface and Volume Properties
  Accessible surface: 618.963  Positive charged surface: 282.603  Negative charged surface: 331.082  Volume: 332.25
  Hydrophobic surface: 474.944  Hydrophilic surface: 144.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.