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PUBCHEM-ZINC02011131

 MMsINC code: MMs02849259
Type: Neutral
Formula: C5H6Br2N4
SMILES:   Brc1nc(nc(Br)n1)NCC
InChI:   InChI=1/C5H6Br2N4/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-50.7593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.939 g/mol  logS: -4.55987  SlogP: 1.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294527  Sterimol/B1: 2.37501  Sterimol/B2: 2.37561  Sterimol/B3: 4.35058
  Sterimol/B4: 5.40276  Sterimol/L: 11.6349 
 
 Surface and Volume Properties
  Accessible surface: 398.151  Positive charged surface: 149.798  Negative charged surface: 248.353  Volume: 178.125
  Hydrophobic surface: 296.998  Hydrophilic surface: 101.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.