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PUBCHEM-ZINC02751381

 MMsINC code: MMs02916697
Type: Neutral
Formula: C13H14N2O2
SMILES:   O(C(C)C)c1cc(ccc1)\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C13H14N2O2/c1-9(2)17-12-5-3-4-10(7-12)6-11(8-14)13(15)16/h3-7,9H,1-2H3,(H2,15,16)/b11-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.23458  SlogP: 1.86608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.096287  Sterimol/B1: 2.12501  Sterimol/B2: 3.9228  Sterimol/B3: 4.69905
  Sterimol/B4: 5.90495  Sterimol/L: 13.2053 
 
 Surface and Volume Properties
  Accessible surface: 462.425  Positive charged surface: 284.355  Negative charged surface: 178.07  Volume: 227.875
  Hydrophobic surface: 259.249  Hydrophilic surface: 203.176
 
 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.