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PUBCHEM-ZINC03704545

 MMsINC code: MMs03050635
Type: Neutral
Formula: C13H16N2O2
SMILES:   o1nc(cc1N)-c1cc(C)c(OCC)cc1C
InChI:   InChI=1/C13H16N2O2/c1-4-16-12-6-8(2)10(5-9(12)3)11-7-13(14)17-15-11/h5-7H,4,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -3.47053  SlogP: 2.93934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157861  Sterimol/B1: 2.50531  Sterimol/B2: 2.51879  Sterimol/B3: 4.5258
  Sterimol/B4: 5.16476  Sterimol/L: 15.497 
 
 Surface and Volume Properties
  Accessible surface: 469.802  Positive charged surface: 314.213  Negative charged surface: 155.59  Volume: 230.625
  Hydrophobic surface: 342.653  Hydrophilic surface: 127.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.