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PUBCHEM-ZINC00711200

MMsINC code: MMs02731998

Type: Neutral
Formula: C21H15BrN2O2
SMILES:   Brc1ccc(cc1)\C=N\c1cc2nc(oc2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H15BrN2O2/c1-25-18-9-4-15(5-10-18)21-24-19-12-17(8-11-20(19)26-21)23-13-14-2-6-16(22)7-3-14/h2-13H,1H3/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.1188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.267 g/mol  logS: -7.76606  SlogP: 6.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116767  Sterimol/B1: 2.63148  Sterimol/B2: 2.69325  Sterimol/B3: 3.0619
  Sterimol/B4: 6.39041  Sterimol/L: 23.147 
 
 Surface and Volume Properties
  Accessible surface: 662.375  Positive charged surface: 350.999  Negative charged surface: 311.375  Volume: 350.625
  Hydrophobic surface: 595.33  Hydrophilic surface: 67.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.