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PUBCHEM-ZINC00637513

 MMsINC code: MMs02717323
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-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5341 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: 0.15126  Sterimol/B1: 3.83157  Sterimol/B2: 3.91462  Sterimol/B3: 5.89238
  Sterimol/B4: 6.97474  Sterimol/L: 14.0205 
 
 Surface and Volume Properties
  Accessible surface: 560.275  Positive charged surface: 232.901  Negative charged surface: 327.373  Volume: 304.375
  Hydrophobic surface: 411.722  Hydrophilic surface: 148.553
 
 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.