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ALFAAESAR-ZINC01694529

 MMsINC code: MMs00021935
Type: Neutral
Formula: C5H4BrN5
SMILES:   Brc1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C5H4BrN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.29355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.026 g/mol  logS: -3.19621  SlogP: 0.6976  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.51924e-07  Sterimol/B1: 2.16397  Sterimol/B2: 2.16803  Sterimol/B3: 3.25283
  Sterimol/B4: 5.89985  Sterimol/L: 10.3386 
 
 Surface and Volume Properties
  Accessible surface: 336.366  Positive charged surface: 192.047  Negative charged surface: 144.319  Volume: 142.25
  Hydrophobic surface: 170.751  Hydrophilic surface: 165.615
 
 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.