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PUBCHEM-ZINC06184791

 MMsINC code: MMs03585785
Type: Neutral
Formula: C16H12BrN3O2
SMILES:   Brc1cc(\C=N\NC(=O)c2cccnc2)c(OCC#C)cc1
InChI:   InChI=1/C16H12BrN3O2/c1-2-8-22-15-6-5-14(17)9-13(15)11-19-20-16(21)12-4-3-7-18-10-12/h1,3-7,9-11H,8H2,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.195 g/mol  logS: -4.33943  SlogP: 2.62001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00305163  Sterimol/B1: 2.15565  Sterimol/B2: 2.37088  Sterimol/B3: 2.37922
  Sterimol/B4: 9.60615  Sterimol/L: 16.9689 
 
 Surface and Volume Properties
  Accessible surface: 568.306  Positive charged surface: 294.751  Negative charged surface: 273.555  Volume: 300.375
  Hydrophobic surface: 468.505  Hydrophilic surface: 99.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.