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NCID-ZINC01574370

 MMsINC code: MMs02233558
Type: Neutral
Formula: C18H12BrN
SMILES:   Brc1c2c(c3c(cccc3)c1N)ccc1c2cccc1
InChI:   InChI=1/C18H12BrN/c19-17-16-12-6-2-1-5-11(12)9-10-14(16)13-7-3-4-8-15(13)18(17)20/h1-10H,20H2

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Potential Energy
Epot(MMFF94)=132.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.205 g/mol  logS: -7.82979  SlogP: 5.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.007591  Sterimol/B1: 2.39454  Sterimol/B2: 2.84558  Sterimol/B3: 4.58288
  Sterimol/B4: 5.38995  Sterimol/L: 14.3178 
 
 Surface and Volume Properties
  Accessible surface: 475.347  Positive charged surface: 202.379  Negative charged surface: 238.749  Volume: 269.75
  Hydrophobic surface: 434.652  Hydrophilic surface: 40.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.