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ENAMINE-ZINC03188548

 MMsINC code: MMs01300287
Type: Neutral
Formula: C16H12BrClN2
SMILES:   Brc1cc(ccc1)-c1nn(cc1CCl)-c1ccccc1
InChI:   InChI=1/C16H12BrClN2/c17-14-6-4-5-12(9-14)16-13(10-18)11-20(19-16)15-7-2-1-3-8-15/h1-9,11H,10H2

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Potential Energy
Epot(MMFF94)=64.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.643 g/mol  logS: -5.7632  SlogP: 5.307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310875  Sterimol/B1: 2.89167  Sterimol/B2: 3.66789  Sterimol/B3: 4.8483
  Sterimol/B4: 6.51888  Sterimol/L: 15.2236 
 
 Surface and Volume Properties
  Accessible surface: 538.744  Positive charged surface: 210.208  Negative charged surface: 328.537  Volume: 287.375
  Hydrophobic surface: 439.265  Hydrophilic surface: 99.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.