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CHEMDIV-ZINC06743756

 MMsINC code: MMs01008424
Type: Neutral
Formula: C18H11BrFN3S
SMILES:   Brc1cc2N=C(N=C(Nc2cc1)c1ccc(F)cc1)c1sccc1
InChI:   InChI=1/C18H11BrFN3S/c19-12-5-8-14-15(10-12)22-18(16-2-1-9-24-16)23-17(21-14)11-3-6-13(20)7-4-11/h1-10H,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=90.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.275 g/mol  logS: -7.07002  SlogP: 5.6003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685338  Sterimol/B1: 2.99299  Sterimol/B2: 3.60344  Sterimol/B3: 4.08423
  Sterimol/B4: 10.3548  Sterimol/L: 14.4863 
 
 Surface and Volume Properties
  Accessible surface: 581.78  Positive charged surface: 233.246  Negative charged surface: 348.534  Volume: 318.375
  Hydrophobic surface: 542.935  Hydrophilic surface: 38.845
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.