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PUBCHEM-ZINC05438300

 MMsINC code: MMs03269353
Type: Neutral
Formula: C12H14N2O2
SMILES:   O(C(=O)C)c1cc2c([nH]cc2CCN)cc1
InChI:   InChI=1/C12H14N2O2/c1-8(15)16-10-2-3-12-11(6-10)9(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.75469  SlogP: 1.59437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523369  Sterimol/B1: 2.99159  Sterimol/B2: 3.03463  Sterimol/B3: 3.08814
  Sterimol/B4: 6.93305  Sterimol/L: 12.7061 
 
 Surface and Volume Properties
  Accessible surface: 451.678  Positive charged surface: 299.552  Negative charged surface: 147.575  Volume: 215.125
  Hydrophobic surface: 294.533  Hydrophilic surface: 157.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03269354
PUBCHEM-ZINC05438300