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IBS-ZINC00524528

 MMsINC code: MMs01746054
Type: Neutral
Formula: C11H8BrN5
SMILES:   Brc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChI:   InChI=1/C11H8BrN5/c12-7-1-3-8(4-2-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.124 g/mol  logS: -4.35693  SlogP: 2.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251344  Sterimol/B1: 2.097  Sterimol/B2: 3.22757  Sterimol/B3: 3.89289
  Sterimol/B4: 4.77199  Sterimol/L: 14.6815 
 
 Surface and Volume Properties
  Accessible surface: 442.178  Positive charged surface: 238.25  Negative charged surface: 198.929  Volume: 223.25
  Hydrophobic surface: 308.549  Hydrophilic surface: 133.629
 
 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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Ions/Tautomers related molecules: no related molecules available.