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ASINEX-ZINC00543667

MMsINC code: MMs00138812

Type: Neutral
Formula: C16H16N2O3
SMILES:   OC(=O)CC(CC(=O)Nc1ncccc1)c1ccccc1
InChI:   InChI=1/C16H16N2O3/c19-15(18-14-8-4-5-9-17-14)10-13(11-16(20)21)12-6-2-1-3-7-12/h1-9,13H,10-11H2,(H,20,21)(H,17,18,19)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -2.1037  SlogP: 2.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131087  Sterimol/B1: 2.5371  Sterimol/B2: 3.49308  Sterimol/B3: 4.11529
  Sterimol/B4: 9.07833  Sterimol/L: 14.0306 
 
 Surface and Volume Properties
  Accessible surface: 527.535  Positive charged surface: 332.481  Negative charged surface: 195.053  Volume: 271.5
  Hydrophobic surface: 390.044  Hydrophilic surface: 137.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00138813
ASINEX-ZINC00543667