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ASINEX-ZINC00080823

 MMsINC code: MMs00071114
Type: Neutral
Formula: C16H16N2O2
SMILES:   O1c2n(nc(c2C(C)=C(CC)C1=O)C)-c1ccccc1
InChI:   InChI=1/C16H16N2O2/c1-4-13-10(2)14-11(3)17-18(15(14)20-16(13)19)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.41213  SlogP: 3.28322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528424  Sterimol/B1: 2.05206  Sterimol/B2: 3.04847  Sterimol/B3: 3.86809
  Sterimol/B4: 7.43735  Sterimol/L: 14.5277 
 
 Surface and Volume Properties
  Accessible surface: 491.912  Positive charged surface: 267.652  Negative charged surface: 224.259  Volume: 262.5
  Hydrophobic surface: 412.609  Hydrophilic surface: 79.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.