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PUBCHEM-ZINC00637511

 MMsINC code: MMs02717321
Type: Neutral
Formula: C18H13BrN2O
SMILES:   Brc1ccc(cc1)C(C(C#N)C#N)CC(=O)c1ccccc1
InChI:   InChI=1/C18H13BrN2O/c19-16-8-6-13(7-9-16)17(15(11-20)12-21)10-18(22)14-4-2-1-3-5-14/h1-9,15,17H,10H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.219 g/mol  logS: -4.87725  SlogP: 4.46907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153318  Sterimol/B1: 3.81199  Sterimol/B2: 3.92647  Sterimol/B3: 5.94611
  Sterimol/B4: 6.9757  Sterimol/L: 14.0629 
 
 Surface and Volume Properties
  Accessible surface: 554.279  Positive charged surface: 230.268  Negative charged surface: 324.011  Volume: 302.375
  Hydrophobic surface: 405.759  Hydrophilic surface: 148.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.