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PUBCHEM-ZINC06160972

 MMsINC code: MMs03572245
Type: Neutral
Formula: C20H16BrN3O
SMILES:   Brc1cc(ccc1OCC=C)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C20H16BrN3O/c1-3-8-25-19-7-5-14(11-16(19)21)10-15(12-22)20-23-17-6-4-13(2)9-18(17)24-20/h3-7,9-11H,1,8H2,2H3,(H,23,24)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.272 g/mol  logS: -6.38156  SlogP: 5.2628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01191  Sterimol/B1: 2.89738  Sterimol/B2: 3.65167  Sterimol/B3: 4.65693
  Sterimol/B4: 4.80247  Sterimol/L: 21.5796 
 
 Surface and Volume Properties
  Accessible surface: 639.334  Positive charged surface: 319.612  Negative charged surface: 319.722  Volume: 341.75
  Hydrophobic surface: 495.168  Hydrophilic surface: 144.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.