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MAYBRIDGE-ZINC01045804

 MMsINC code: MMs02156161
Type: Neutral
Formula: C18H11BrN2O
SMILES:   Brc1ccc(cc1)C=1NC(=O)C(C#N)=C(C=1)c1ccccc1
InChI:   InChI=1/C18H11BrN2O/c19-14-8-6-13(7-9-14)17-10-15(12-4-2-1-3-5-12)16(11-20)18(22)21-17/h1-10H,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.203 g/mol  logS: -6.01188  SlogP: 3.89718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047331  Sterimol/B1: 3.01204  Sterimol/B2: 3.3284  Sterimol/B3: 3.43922
  Sterimol/B4: 7.26977  Sterimol/L: 16.0088 
 
 Surface and Volume Properties
  Accessible surface: 544.398  Positive charged surface: 223.214  Negative charged surface: 321.183  Volume: 294.25
  Hydrophobic surface: 422.896  Hydrophilic surface: 121.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.