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PUBCHEM-ZINC00103292

MMsINC code: MMs02632889

Type: Neutral
Formula: C16H12N2O3
SMILES:   O1C(=NN=C(c2ccccc2)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C16H12N2O3/c1-20-13-9-7-12(8-10-13)15-18-17-14(16(19)21-15)11-5-3-2-4-6-11/h2-10H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.283 g/mol  logS: -5.07406  SlogP: 2.4029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.003725  Sterimol/B1: 2.33566  Sterimol/B2: 2.44603  Sterimol/B3: 3.31688
  Sterimol/B4: 4.69993  Sterimol/L: 18.3467 
 
 Surface and Volume Properties
  Accessible surface: 514.676  Positive charged surface: 294.451  Negative charged surface: 220.224  Volume: 260
  Hydrophobic surface: 411.077  Hydrophilic surface: 103.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.