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PUBCHEM-ZINC04335922

 MMsINC code: MMs03114835
Type: Neutral
Formula: C13H10BrN5S
SMILES:   Brc1cn[nH]c1\C=N\Nc1scc(n1)-c1ccccc1
InChI:   InChI=1/C13H10BrN5S/c14-10-6-15-18-11(10)7-16-19-13-17-12(8-20-13)9-4-2-1-3-5-9/h1-8H,(H,15,18)(H,17,19)/b16-7+

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Potential Energy
Epot(MMFF94)=63.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.228 g/mol  logS: -4.55281  SlogP: 3.7417  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77039e-07  Sterimol/B1: 2.18144  Sterimol/B2: 2.18856  Sterimol/B3: 3.52576
  Sterimol/B4: 5.00506  Sterimol/L: 17.805 
 
 Surface and Volume Properties
  Accessible surface: 526.219  Positive charged surface: 271.427  Negative charged surface: 254.791  Volume: 278.5
  Hydrophobic surface: 387.615  Hydrophilic surface: 138.604
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.