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PUBCHEM-ZINC03704586

 MMsINC code: MMs03050656
Type: Neutral
Formula: C13H16N2O2
SMILES:   o1nc(cc1N)-c1cc(cc(C)c1OCC)C
InChI:   InChI=1/C13H16N2O2/c1-4-16-13-9(3)5-8(2)6-10(13)11-7-12(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)=67.6149 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: 0.0452742  Sterimol/B1: 2.07732  Sterimol/B2: 2.54761  Sterimol/B3: 3.22713
  Sterimol/B4: 9.22488  Sterimol/L: 12.4195 
 
 Surface and Volume Properties
  Accessible surface: 458.621  Positive charged surface: 303.434  Negative charged surface: 155.187  Volume: 232
  Hydrophobic surface: 333.386  Hydrophilic surface: 125.235
 
 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.