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PUBCHEM-ZINC06281052

 MMsINC code: MMs03656457
Type: Neutral
Formula: C18H15BrN2O2
SMILES:   Brc1ccc(NC(=O)\C(=C/c2cc(C)c(O)c(c2)C)\C#N)cc1
InChI:   InChI=1/C18H15BrN2O2/c1-11-7-13(8-12(2)17(11)22)9-14(10-20)18(23)21-16-5-3-15(19)4-6-16/h3-9,22H,1-2H3,(H,21,23)/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.234 g/mol  logS: -5.29703  SlogP: 4.31722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157385  Sterimol/B1: 2.41233  Sterimol/B2: 5.08484  Sterimol/B3: 6.12452
  Sterimol/B4: 7.33517  Sterimol/L: 14.9105 
 
 Surface and Volume Properties
  Accessible surface: 586.01  Positive charged surface: 290.462  Negative charged surface: 295.548  Volume: 317.25
  Hydrophobic surface: 459.502  Hydrophilic surface: 126.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.