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PUBCHEM-ZINC00308111

 MMsINC code: MMs02652333
Type: Neutral
Formula: C14H11BrN2O
SMILES:   Brc1ccc(cc1)C(=O)\C=C\Nc1ncccc1
InChI:   InChI=1/C14H11BrN2O/c15-12-6-4-11(5-7-12)13(18)8-10-17-14-3-1-2-9-16-14/h1-10H,(H,16,17)/b10-8+

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Potential Energy
Epot(MMFF94)=65.7574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.159 g/mol  logS: -3.69667  SlogP: 3.6526  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.88643e-07  Sterimol/B1: 2.16286  Sterimol/B2: 2.16914  Sterimol/B3: 2.70264
  Sterimol/B4: 5.03503  Sterimol/L: 17.8909 
 
 Surface and Volume Properties
  Accessible surface: 500.146  Positive charged surface: 218.915  Negative charged surface: 281.231  Volume: 251.5
  Hydrophobic surface: 422.223  Hydrophilic surface: 77.923
 
 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


MMs02652334
PUBCHEM-ZINC00308111