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IBS-ZINC01478859

 MMsINC code: MMs01770874
Type: Neutral
Formula: C16H13BrN4S
SMILES:   Brc1ccccc1\C=N\n1c(nnc1S)-c1cc(ccc1)C
InChI:   InChI=1/C16H13BrN4S/c1-11-5-4-7-12(9-11)15-19-20-16(22)21(15)18-10-13-6-2-3-8-14(13)17/h2-10H,1H3,(H,20,22)/b18-10+

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Potential Energy
Epot(MMFF94)=118.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.278 g/mol  logS: -7.75422  SlogP: 4.18692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831073  Sterimol/B1: 3.34594  Sterimol/B2: 3.96413  Sterimol/B3: 4.45678
  Sterimol/B4: 8.0556  Sterimol/L: 14.6113 
 
 Surface and Volume Properties
  Accessible surface: 556.922  Positive charged surface: 250.035  Negative charged surface: 306.887  Volume: 305.5
  Hydrophobic surface: 453.288  Hydrophilic surface: 103.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.