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CHEMBRIDGE-ZINC05028021

MMsINC code: MMs00828979

Type: Neutral
Formula: C19H16BrN3O
SMILES:   Brc1cc(ccc1OCC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H16BrN3O/c1-3-24-18-7-5-13(10-15(18)20)9-14(11-21)19-22-16-6-4-12(2)8-17(16)23-19/h4-10H,3H2,1-2H3,(H,22,23)/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.261 g/mol  logS: -6.21254  SlogP: 5.0967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921525  Sterimol/B1: 2.67246  Sterimol/B2: 4.58332  Sterimol/B3: 5.25037
  Sterimol/B4: 8.53938  Sterimol/L: 13.8664 
 
 Surface and Volume Properties
  Accessible surface: 601.299  Positive charged surface: 316.716  Negative charged surface: 284.583  Volume: 331.5
  Hydrophobic surface: 477.874  Hydrophilic surface: 123.425
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.