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KEYORGANICS-ZINC04060141

 MMsINC code: MMs02120464
Type: Neutral
Formula: C14H14N2O3
SMILES:   o1nc(cc1C(=O)NCC=C)-c1ccc(OC)cc1
InChI:   InChI=1/C14H14N2O3/c1-3-8-15-14(17)13-9-12(16-19-13)10-4-6-11(18-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -3.27207  SlogP: 2.266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989222  Sterimol/B1: 2.73401  Sterimol/B2: 2.77499  Sterimol/B3: 2.86255
  Sterimol/B4: 4.98054  Sterimol/L: 19.0191 
 
 Surface and Volume Properties
  Accessible surface: 518.943  Positive charged surface: 313.2  Negative charged surface: 205.743  Volume: 248.5
  Hydrophobic surface: 364.778  Hydrophilic surface: 154.165
 
 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.