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MAYBRIDGE-ZINC03125847

 MMsINC code: MMs02160634
Type: Neutral
Formula: C22H17N3O
SMILES:   ONc1nnc(c(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H17N3O/c26-25-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23-24-22)18-14-8-3-9-15-18/h1-15,26H,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.398 g/mol  logS: -7.20303  SlogP: 5.2787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111412  Sterimol/B1: 2.54278  Sterimol/B2: 3.43978  Sterimol/B3: 3.59173
  Sterimol/B4: 9.73107  Sterimol/L: 14.5421 
 
 Surface and Volume Properties
  Accessible surface: 564.192  Positive charged surface: 324.202  Negative charged surface: 235.016  Volume: 333.25
  Hydrophobic surface: 443.85  Hydrophilic surface: 120.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.