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NCID-ZINC01723762

 MMsINC code: MMs02347929
Type: Neutral
Formula: C15H11Br2ClN2
SMILES:   Brc1cc2c(c3c(nc2NCCCl)cc(Br)cc3)cc1
InChI:   InChI=1/C15H11Br2ClN2/c16-9-1-3-11-12-4-2-10(17)8-14(12)20-15(13(11)7-9)19-6-5-18/h1-4,7-8H,5-6H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=65.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.528 g/mol  logS: -6.90508  SlogP: 5.5637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122983  Sterimol/B1: 2.37455  Sterimol/B2: 2.37625  Sterimol/B3: 3.9494
  Sterimol/B4: 10.152  Sterimol/L: 13.9187 
 
 Surface and Volume Properties
  Accessible surface: 554.445  Positive charged surface: 186.845  Negative charged surface: 350.993  Volume: 298.75
  Hydrophobic surface: 452.615  Hydrophilic surface: 101.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.