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NCID-ZINC04759209

 MMsINC code: MMs02401244
Type: Neutral
Formula: C13H9BrClN
SMILES:   BrC1c2cc(N)c(Cl)cc2-c2c1cccc2
InChI:   InChI=1/C13H9BrClN/c14-13-8-4-2-1-3-7(8)9-5-11(15)12(16)6-10(9)13/h1-6,13H,16H2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.579 g/mol  logS: -5.45592  SlogP: 4.4824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015466  Sterimol/B1: 2.52175  Sterimol/B2: 3.42268  Sterimol/B3: 3.61248
  Sterimol/B4: 6.33138  Sterimol/L: 12.7958 
 
 Surface and Volume Properties
  Accessible surface: 436.589  Positive charged surface: 173.882  Negative charged surface: 252.693  Volume: 229.375
  Hydrophobic surface: 305.633  Hydrophilic surface: 130.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.