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PUBCHEM-ZINC04577688

 MMsINC code: MMs03137158
Type: Neutral
Formula: C27H19Br2N5O2
SMILES:   Brc1cc(Br)c2c(nccc2)c1OCC(=O)N\N=C\c1cn(nc1-c1ccccc1)-c1cccc
c1
InChI:   InChI=1/C27H19Br2N5O2/c28-22-14-23(29)27(26-21(22)12-7-13-30-26)36-17-24(35)32-31-15-19-16-34(20-10-5-2-6-11-20)33-25(19)18-8-3-1-4-9-18/h1-16H,17H2,(H,32,35)/b31-15+

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Potential Energy
Epot(MMFF94)=171.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 605.29 g/mol  logS: -8.93338  SlogP: 6.1416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559892  Sterimol/B1: 2.32272  Sterimol/B2: 5.03803  Sterimol/B3: 5.66479
  Sterimol/B4: 9.09432  Sterimol/L: 23.8149 
 
 Surface and Volume Properties
  Accessible surface: 826.296  Positive charged surface: 392.813  Negative charged surface: 428.583  Volume: 484
  Hydrophobic surface: 721.115  Hydrophilic surface: 105.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.