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IBS-ZINC02233517

 MMsINC code: MMs01811053
Type: Neutral
Formula: C16H15BrN4S
SMILES:   Brc1ccc(cc1)CSc1nnc(n1N)-c1ccccc1C
InChI:   InChI=1/C16H15BrN4S/c1-11-4-2-3-5-14(11)15-19-20-16(21(15)18)22-10-12-6-8-13(17)9-7-12/h2-9H,10,18H2,1H3

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Potential Energy
Epot(MMFF94)=81.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.294 g/mol  logS: -7.60432  SlogP: 4.28852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365052  Sterimol/B1: 2.11321  Sterimol/B2: 3.59231  Sterimol/B3: 3.64949
  Sterimol/B4: 6.53569  Sterimol/L: 19.6692 
 
 Surface and Volume Properties
  Accessible surface: 582.517  Positive charged surface: 280.953  Negative charged surface: 301.564  Volume: 314.5
  Hydrophobic surface: 471.71  Hydrophilic surface: 110.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.