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PUBCHEM-ZINC05620164

 MMsINC code: MMs03326589
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2C)c(OC)cc1
InChI:   InChI=1/C16H15BrN2O2/c1-11-5-3-4-6-14(11)16(20)19-18-10-12-9-13(17)7-8-15(12)21-2/h3-10H,1-2H3,(H,19,20)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -5.15284  SlogP: 3.53002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583821  Sterimol/B1: 2.17124  Sterimol/B2: 2.60094  Sterimol/B3: 2.68368
  Sterimol/B4: 7.22723  Sterimol/L: 17.1178 
 
 Surface and Volume Properties
  Accessible surface: 556.319  Positive charged surface: 312.09  Negative charged surface: 244.229  Volume: 296.375
  Hydrophobic surface: 499.545  Hydrophilic surface: 56.774
 
 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.