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IBS-ZINC04762777

 MMsINC code: MMs01891932
Type: Neutral
Formula: C15H16N2O2
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)n1nc(cc1C)C
InChI:   InChI=1/C15H16N2O2/c1-11-10-12(2)17(16-11)15(18)9-6-13-4-7-14(19-3)8-5-13/h4-10H,1-3H3/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.05312  SlogP: 2.86214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00807924  Sterimol/B1: 2.03451  Sterimol/B2: 2.51205  Sterimol/B3: 2.51376
  Sterimol/B4: 7.67283  Sterimol/L: 15.994 
 
 Surface and Volume Properties
  Accessible surface: 519.808  Positive charged surface: 322.327  Negative charged surface: 197.481  Volume: 260
  Hydrophobic surface: 462.427  Hydrophilic surface: 57.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.