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PUBCHEM-ZINC02528578

 MMsINC code: MMs02893936
Type: Neutral
Formula: C21H12Br3N3
SMILES:   Brc1ccc(cc1)-c1nc(nc(n1)-c1ccc(Br)cc1)-c1ccc(Br)cc1
InChI:   InChI=1/C21H12Br3N3/c22-16-7-1-13(2-8-16)19-25-20(14-3-9-17(23)10-4-14)27-21(26-19)15-5-11-18(24)12-6-15/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.06 g/mol  logS: -11.7783  SlogP: 7.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.90322e-07  Sterimol/B1: 2.16533  Sterimol/B2: 2.1689  Sterimol/B3: 5.99738
  Sterimol/B4: 10.0958  Sterimol/L: 17.2181 
 
 Surface and Volume Properties
  Accessible surface: 691.486  Positive charged surface: 193.592  Negative charged surface: 481.288  Volume: 394.75
  Hydrophobic surface: 654.764  Hydrophilic surface: 36.722
 
 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: 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.