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CHEMDIV-ZINC00190313

 MMsINC code: MMs00837285
Type: Neutral
Formula: C13H9BrN4S
SMILES:   Brc1ccc(cc1)-c1nc(sc1)Nc1ncccn1
InChI:   InChI=1/C13H9BrN4S/c14-10-4-2-9(3-5-10)11-8-19-13(17-11)18-12-15-6-1-7-16-12/h1-8H,(H,15,16,17,18)

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Potential Energy
Epot(MMFF94)=32.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.213 g/mol  logS: -5.46674  SlogP: 4.1062  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.80769e-07  Sterimol/B1: 2.17684  Sterimol/B2: 2.19316  Sterimol/B3: 3.68813
  Sterimol/B4: 4.28094  Sterimol/L: 17.7212 
 
 Surface and Volume Properties
  Accessible surface: 507.626  Positive charged surface: 258.524  Negative charged surface: 249.102  Volume: 266
  Hydrophobic surface: 435.124  Hydrophilic surface: 72.502
 
 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.