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CHEMBRIDGE-ZINC04964074

 MMsINC code: MMs00815972
Type: Neutral
Formula: C16H16N2O3
SMILES:   Oc1cc(cc(O)c1)C(=O)N\N=C(/C)\c1ccc(cc1)C
InChI:   InChI=1/C16H16N2O3/c1-10-3-5-12(6-4-10)11(2)17-18-16(21)13-7-14(19)9-15(20)8-13/h3-9,19-20H,1-2H3,(H,18,21)/b17-11-

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Potential Energy
Epot(MMFF94)=100.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -3.59433  SlogP: 2.56022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376306  Sterimol/B1: 2.13681  Sterimol/B2: 2.75058  Sterimol/B3: 2.98745
  Sterimol/B4: 8.96237  Sterimol/L: 14.2551 
 
 Surface and Volume Properties
  Accessible surface: 529.927  Positive charged surface: 308.297  Negative charged surface: 221.63  Volume: 273.125
  Hydrophobic surface: 366.16  Hydrophilic surface: 163.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.