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NCID-ZINC01555421

 MMsINC code: MMs02219117
Type: Neutral
Formula: C12H8Br4N2
SMILES:   Brc1cc(NNc2cc(Br)cc(Br)c2)cc(Br)c1
InChI:   InChI=1/C12H8Br4N2/c13-7-1-8(14)4-11(3-7)17-18-12-5-9(15)2-10(16)6-12/h1-6,17-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.826 g/mol  logS: -6.88248  SlogP: 6.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.6679e-07  Sterimol/B1: 2.16721  Sterimol/B2: 2.16931  Sterimol/B3: 3.97734
  Sterimol/B4: 6.57877  Sterimol/L: 15.0326 
 
 Surface and Volume Properties
  Accessible surface: 569.664  Positive charged surface: 110.703  Negative charged surface: 458.961  Volume: 302.375
  Hydrophobic surface: 549.033  Hydrophilic surface: 20.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.