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PUBCHEM-ZINC05361559

 MMsINC code: MMs03248778
Type: Neutral
Formula: C14H12BrNO
SMILES:   Brc1ccc(cc1)\C=N\c1cc(OC)ccc1
InChI:   InChI=1/C14H12BrNO/c1-17-14-4-2-3-13(9-14)16-10-11-5-7-12(15)8-6-11/h2-10H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.16 g/mol  logS: -4.45039  SlogP: 4.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250136  Sterimol/B1: 2.24204  Sterimol/B2: 2.81955  Sterimol/B3: 3.27303
  Sterimol/B4: 5.17054  Sterimol/L: 17.0379 
 
 Surface and Volume Properties
  Accessible surface: 493.778  Positive charged surface: 264.651  Negative charged surface: 229.128  Volume: 248
  Hydrophobic surface: 468.007  Hydrophilic surface: 25.771
 
 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.