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PUBCHEM-ZINC00586878

 MMsINC code: MMs02710949
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(CC(=O)n1nc(cc1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H14N2O2/c1-12-9-10-18(17-12)16(19)11-20-15-8-4-6-13-5-2-3-7-14(13)15/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.13823  SlogP: 3.06392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00547395  Sterimol/B1: 2.38145  Sterimol/B2: 2.51288  Sterimol/B3: 3.71378
  Sterimol/B4: 5.88204  Sterimol/L: 16.4186 
 
 Surface and Volume Properties
  Accessible surface: 517.679  Positive charged surface: 279.129  Negative charged surface: 227.478  Volume: 258.125
  Hydrophobic surface: 446.252  Hydrophilic surface: 71.427
 
 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.