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ENAMINE-ZINC02719592

 MMsINC code: MMs01286254
Type: Tautomer
Formula: C11H8BrN5
SMILES:   Brc1ccc(Nc2ncnc3[nH]cnc23)cc1
InChI:   InChI=1/C11H8BrN5/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.124 g/mol  logS: -4.49391  SlogP: 2.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230613  Sterimol/B1: 2.097  Sterimol/B2: 3.25583  Sterimol/B3: 3.94516
  Sterimol/B4: 4.59648  Sterimol/L: 14.6932 
 
 Surface and Volume Properties
  Accessible surface: 444.133  Positive charged surface: 258.215  Negative charged surface: 185.918  Volume: 221.875
  Hydrophobic surface: 321.005  Hydrophilic surface: 123.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01286253
ENAMINE-ZINC02719592