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IBS-ZINC04869619

 MMsINC code: MMs01902927
Type: Neutral
Formula: C13H16N2O3
SMILES:   O(CC)C(=O)/C(=C/Nc1ccccc1N)/C(=O)C
InChI:   InChI=1/C13H16N2O3/c1-3-18-13(17)10(9(2)16)8-15-12-7-5-4-6-11(12)14/h4-8,15H,3,14H2,1-2H3/b10-8-

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Potential Energy
Epot(MMFF94)=78.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -2.25847  SlogP: 1.7167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510859  Sterimol/B1: 2.2958  Sterimol/B2: 2.35427  Sterimol/B3: 4.47216
  Sterimol/B4: 8.2328  Sterimol/L: 12.908 
 
 Surface and Volume Properties
  Accessible surface: 492.778  Positive charged surface: 285.913  Negative charged surface: 206.865  Volume: 241.375
  Hydrophobic surface: 349.783  Hydrophilic surface: 142.995
 
 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.