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PUBCHEM-ZINC01047815

 MMsINC code: MMs02760717
Type: Neutral
Formula: C15H14N2O3
SMILES:   o1nc(C)c(COc2ccccc2)c1-c1noc(c1)C
InChI:   InChI=1/C15H14N2O3/c1-10-8-14(17-19-10)15-13(11(2)16-20-15)9-18-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -3.48662  SlogP: 3.79184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910105  Sterimol/B1: 2.297  Sterimol/B2: 3.66313  Sterimol/B3: 3.91447
  Sterimol/B4: 9.00094  Sterimol/L: 14.1755 
 
 Surface and Volume Properties
  Accessible surface: 513.606  Positive charged surface: 278.16  Negative charged surface: 235.446  Volume: 253.375
  Hydrophobic surface: 459.393  Hydrophilic surface: 54.213
 
 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.