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PUBCHEM-ZINC05681215

 MMsINC code: MMs03345882
Type: Neutral
Formula: C14H13BrN2O
SMILES:   Brc1cc(N=Nc2cc(ccc2C)C)c(O)cc1
InChI:   InChI=1/C14H13BrN2O/c1-9-3-4-10(2)12(7-9)16-17-13-8-11(15)5-6-14(13)18/h3-8,18H,1-2H3/b17-16+

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Potential Energy
Epot(MMFF94)=62.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.175 g/mol  logS: -4.64051  SlogP: 5.18694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109194  Sterimol/B1: 2.16894  Sterimol/B2: 2.40305  Sterimol/B3: 2.50549
  Sterimol/B4: 7.45953  Sterimol/L: 14.1067 
 
 Surface and Volume Properties
  Accessible surface: 510.879  Positive charged surface: 244.156  Negative charged surface: 266.723  Volume: 259.125
  Hydrophobic surface: 465.938  Hydrophilic surface: 44.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.