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IBS-ZINC00444041

 MMsINC code: MMs01736135
Type: Neutral
Formula: C11H8BrN5
SMILES:   Brc1ccccc1Nc1ncnc2[nH]ncc12
InChI:   InChI=1/C11H8BrN5/c12-8-3-1-2-4-9(8)16-10-7-5-15-17-11(7)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)=65.5282 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: 0.017659  Sterimol/B1: 2.10218  Sterimol/B2: 3.33358  Sterimol/B3: 3.3649
  Sterimol/B4: 6.57274  Sterimol/L: 13.2182 
 
 Surface and Volume Properties
  Accessible surface: 432.822  Positive charged surface: 234.223  Negative charged surface: 193.635  Volume: 222.25
  Hydrophobic surface: 309.147  Hydrophilic surface: 123.675
 
 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.