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PUBCHEM-ZINC03704527

 MMsINC code: MMs03050630
Type: Neutral
Formula: C13H16N2O3
SMILES:   o1nc(cc1N)-c1cc(OCC)ccc1OCC
InChI:   InChI=1/C13H16N2O3/c1-3-16-9-5-6-12(17-4-2)10(7-9)11-8-13(14)18-15-11/h5-8H,3-4,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -3.21373  SlogP: 2.7212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175601  Sterimol/B1: 2.37592  Sterimol/B2: 2.37686  Sterimol/B3: 5.49746
  Sterimol/B4: 6.84978  Sterimol/L: 13.891 
 
 Surface and Volume Properties
  Accessible surface: 498.427  Positive charged surface: 344.167  Negative charged surface: 154.26  Volume: 239.25
  Hydrophobic surface: 336.233  Hydrophilic surface: 162.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.