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NANOSIN-ZINC01959549

 MMsINC code: MMs02201033
Type: Neutral
Formula: C15H9BrClN3O2
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/NC(=O)c2cc(Cl)ccc2)cc1
InChI:   InChI=1/C15H9BrClN3O2/c16-9-4-5-12-11(7-9)13(15(22)18-12)19-20-14(21)8-2-1-3-10(17)6-8/h1-7H,(H,20,21)(H,18,19,22)

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Potential Energy
Epot(MMFF94)=108.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.613 g/mol  logS: -6.01256  SlogP: 3.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00251074  Sterimol/B1: 2.35334  Sterimol/B2: 2.61074  Sterimol/B3: 5.03086
  Sterimol/B4: 6.31729  Sterimol/L: 14.6542 
 
 Surface and Volume Properties
  Accessible surface: 519.494  Positive charged surface: 194.944  Negative charged surface: 324.55  Volume: 285.75
  Hydrophobic surface: 368.441  Hydrophilic surface: 151.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.