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PUBCHEM-ZINC06483180

 MMsINC code: MMs03759549
Type: Neutral
Formula: C16H16N2O2
SMILES:   O=C1C2=C(C3CCC2C=C3)C(=O)C=2NC(C)=C(NC1=2)C
InChI:   InChI=1/C16H16N2O2/c1-7-8(2)18-14-13(17-7)15(19)11-9-3-5-10(6-4-9)12(11)16(14)20/h3,5,9-10,17-18H,4,6H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.24526  SlogP: 1.6866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718149  Sterimol/B1: 3.08601  Sterimol/B2: 3.47106  Sterimol/B3: 3.67539
  Sterimol/B4: 5.94774  Sterimol/L: 12.9109 
 
 Surface and Volume Properties
  Accessible surface: 468.433  Positive charged surface: 305.528  Negative charged surface: 162.905  Volume: 254.625
  Hydrophobic surface: 335.302  Hydrophilic surface: 133.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.