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PUBCHEM-ZINC05161611

 MMsINC code: MMs03217055
Type: Neutral
Formula: C6H5BrN4
SMILES:   Brc1c2-c(nc1)nc[nH]c2N
InChI:   InChI=1/C6H5BrN4/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H3,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.038 g/mol  logS: -2.93723  SlogP: 1.2542  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.2354e-07  Sterimol/B1: 2.16555  Sterimol/B2: 2.16645  Sterimol/B3: 3.24402
  Sterimol/B4: 5.08091  Sterimol/L: 9.3434 
 
 Surface and Volume Properties
  Accessible surface: 322.057  Positive charged surface: 179.175  Negative charged surface: 138.119  Volume: 147.375
  Hydrophobic surface: 194.835  Hydrophilic surface: 127.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.