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IBS-ZINC02317222

 MMsINC code: MMs01830927
Type: Neutral
Formula: C16H20BrN7O
SMILES:   Brc1ccc(OCCN(C#N)c2nc(nc(n2)N(C)C)N(C)C)cc1
InChI:   InChI=1/C16H20BrN7O/c1-22(2)14-19-15(23(3)4)21-16(20-14)24(11-18)9-10-25-13-7-5-12(17)6-8-13/h5-8H,9-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.288 g/mol  logS: -5.40609  SlogP: 2.13258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131996  Sterimol/B1: 3.10982  Sterimol/B2: 4.27331  Sterimol/B3: 5.55483
  Sterimol/B4: 8.37251  Sterimol/L: 16.8144 
 
 Surface and Volume Properties
  Accessible surface: 650.711  Positive charged surface: 450.102  Negative charged surface: 200.609  Volume: 350.125
  Hydrophobic surface: 555.478  Hydrophilic surface: 95.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.