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PUBCHEM-ZINC02532575

 MMsINC code: MMs02895989
Type: Neutral
Formula: C16H14BrN3O
SMILES:   Brc1ccc(-n2nc(cc2N)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C16H14BrN3O/c1-21-14-8-2-11(3-9-14)15-10-16(18)20(19-15)13-6-4-12(17)5-7-13/h2-10H,18H2,1H3

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Potential Energy
Epot(MMFF94)=101.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.212 g/mol  logS: -5.10688  SlogP: 3.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129039  Sterimol/B1: 2.67956  Sterimol/B2: 2.69443  Sterimol/B3: 4.18111
  Sterimol/B4: 5.05756  Sterimol/L: 18.9036 
 
 Surface and Volume Properties
  Accessible surface: 553.794  Positive charged surface: 282.69  Negative charged surface: 271.105  Volume: 290.25
  Hydrophobic surface: 477.031  Hydrophilic surface: 76.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.