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APOLLO-ZINC00754946

 MMsINC code: MMs00048907
Type: Neutral
Formula: C18H15BrN2O2
SMILES:   Brc1cnc(OCc2ccccc2)nc1OCc1ccccc1
InChI:   InChI=1/C18H15BrN2O2/c19-16-11-20-18(23-13-15-9-5-2-6-10-15)21-17(16)22-12-14-7-3-1-4-8-14/h1-11H,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.234 g/mol  logS: -5.92769  SlogP: 4.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648757  Sterimol/B1: 2.90328  Sterimol/B2: 3.61784  Sterimol/B3: 3.61805
  Sterimol/B4: 7.76047  Sterimol/L: 17.8566 
 
 Surface and Volume Properties
  Accessible surface: 618.326  Positive charged surface: 333.788  Negative charged surface: 284.537  Volume: 318.625
  Hydrophobic surface: 566.577  Hydrophilic surface: 51.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.