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PUBCHEM-ZINC05749236

 MMsINC code: MMs03369864
Type: Neutral
Formula: C12H14N2O2
SMILES:   O1CCOc2c1cc1c([nH]cc1CCN)c2
InChI:   InChI=1/C12H14N2O2/c13-2-1-8-7-14-10-6-12-11(5-9(8)10)15-3-4-16-12/h5-7,14H,1-4,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.65077  SlogP: 1.44027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515913  Sterimol/B1: 2.59232  Sterimol/B2: 3.31095  Sterimol/B3: 3.40276
  Sterimol/B4: 5.59755  Sterimol/L: 13.3791 
 
 Surface and Volume Properties
  Accessible surface: 432.548  Positive charged surface: 328.635  Negative charged surface: 98.6281  Volume: 211.375
  Hydrophobic surface: 298.159  Hydrophilic surface: 134.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03369865
PUBCHEM-ZINC05749236