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NCID-ZINC01647458

 MMsINC code: MMs02287942
Type: Neutral
Formula: C18H12N2O4
SMILES:   o1nc(cc1-c1onc(c1)-c1ccc(O)cc1)-c1ccc(O)cc1
InChI:   InChI=1/C18H12N2O4/c21-13-5-1-11(2-6-13)15-9-17(23-19-15)18-10-16(20-24-18)12-3-7-14(22)8-4-12/h1-10,21-22H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.304 g/mol  logS: -5.10802  SlogP: 4.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00145703  Sterimol/B1: 2.097  Sterimol/B2: 2.19537  Sterimol/B3: 2.49611
  Sterimol/B4: 5.18504  Sterimol/L: 20.3697 
 
 Surface and Volume Properties
  Accessible surface: 555.912  Positive charged surface: 282.72  Negative charged surface: 273.192  Volume: 286.875
  Hydrophobic surface: 396.203  Hydrophilic surface: 159.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.