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IBS-ZINC05561651

 MMsINC code: MMs01956024
Type: Neutral
Formula: C19H19N3O3
SMILES:   o1nc(nc1-c1ccccc1C(=O)NC(C)C)-c1ccccc1OC
InChI:   InChI=1/C19H19N3O3/c1-12(2)20-18(23)13-8-4-5-9-14(13)19-21-17(22-25-19)15-10-6-7-11-16(15)24-3/h4-12H,1-3H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -6.8885  SlogP: 3.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334045  Sterimol/B1: 2.28817  Sterimol/B2: 2.68396  Sterimol/B3: 4.81498
  Sterimol/B4: 9.57134  Sterimol/L: 15.8689 
 
 Surface and Volume Properties
  Accessible surface: 616.869  Positive charged surface: 400.435  Negative charged surface: 216.434  Volume: 325
  Hydrophobic surface: 504.912  Hydrophilic surface: 111.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.