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ENAMINE-ZINC01453913

 MMsINC code: MMs01240322
Type: Neutral
Formula: C17H10BrN3O2
SMILES:   Brc1cc(\C=C(/C(=O)Nc2ccccc2C#N)\C#N)c(O)cc1
InChI:   InChI=1/C17H10BrN3O2/c18-14-5-6-16(22)12(8-14)7-13(10-20)17(23)21-15-4-2-1-3-11(15)9-19/h1-8,22H,(H,21,23)/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.19 g/mol  logS: -5.32702  SlogP: 3.57207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00893175  Sterimol/B1: 2.61504  Sterimol/B2: 2.74996  Sterimol/B3: 3.64439
  Sterimol/B4: 6.25922  Sterimol/L: 16.425 
 
 Surface and Volume Properties
  Accessible surface: 563.124  Positive charged surface: 238.572  Negative charged surface: 324.552  Volume: 299.5
  Hydrophobic surface: 368.61  Hydrophilic surface: 194.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.