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PUBCHEM-ZINC06844869

 MMsINC code: MMs03872616
Type: Neutral
Formula: C15H15BrN2
SMILES:   Brc1ccc(N\N=C(\C)/c2ccc(cc2)C)cc1
InChI:   InChI=1/C15H15BrN2/c1-11-3-5-13(6-4-11)12(2)17-18-15-9-7-14(16)8-10-15/h3-10,18H,1-2H3/b17-12+

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Potential Energy
Epot(MMFF94)=74.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.203 g/mol  logS: -4.87738  SlogP: 4.59362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00643434  Sterimol/B1: 2.17052  Sterimol/B2: 2.51233  Sterimol/B3: 3.21639
  Sterimol/B4: 5.96153  Sterimol/L: 16.8828 
 
 Surface and Volume Properties
  Accessible surface: 522.371  Positive charged surface: 245.056  Negative charged surface: 277.315  Volume: 270.5
  Hydrophobic surface: 501.336  Hydrophilic surface: 21.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.