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PUBCHEM-ZINC05647219

 MMsINC code: MMs03334094
Type: Neutral
Formula: C16H13BrN4S
SMILES:   Brc1ccccc1\C=N\N1C(=NNC1=S)c1ccc(cc1)C
InChI:   InChI=1/C16H13BrN4S/c1-11-6-8-12(9-7-11)15-19-20-16(22)21(15)18-10-13-4-2-3-5-14(13)17/h2-10H,1H3,(H,20,22)/b18-10+

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Potential Energy
Epot(MMFF94)=135.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.278 g/mol  logS: -6.63392  SlogP: 3.64332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693351  Sterimol/B1: 2.26864  Sterimol/B2: 3.30622  Sterimol/B3: 4.61097
  Sterimol/B4: 9.42733  Sterimol/L: 13.7961 
 
 Surface and Volume Properties
  Accessible surface: 558.385  Positive charged surface: 259.552  Negative charged surface: 298.833  Volume: 306.875
  Hydrophobic surface: 416.457  Hydrophilic surface: 141.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.