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IBS-ZINC00506915

 MMsINC code: MMs01742630
Type: Neutral
Formula: C12H14N2O2
SMILES:   O=C(NC(=C(C)C)C(=O)N)c1ccccc1
InChI:   InChI=1/C12H14N2O2/c1-8(2)10(11(13)15)14-12(16)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,13,15)(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.40525  SlogP: 1.1956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0362009  Sterimol/B1: 2.71213  Sterimol/B2: 3.42277  Sterimol/B3: 3.8281
  Sterimol/B4: 4.92144  Sterimol/L: 13.4578 
 
 Surface and Volume Properties
  Accessible surface: 439.022  Positive charged surface: 256.979  Negative charged surface: 182.043  Volume: 215.875
  Hydrophobic surface: 322.493  Hydrophilic surface: 116.529
 
 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: no related molecules available.