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IFLAB-ZINC04318456

 MMsINC code: MMs02040979
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1ccccc1CN1c2c(cccc2C)\C(=N\O)\C1=O
InChI:   InChI=1/C17H16N2O3/c1-11-6-5-8-13-15(18-21)17(20)19(16(11)13)10-12-7-3-4-9-14(12)22-2/h3-9,21H,10H2,1-2H3/b18-15-

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Potential Energy
Epot(MMFF94)=144.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.7287  SlogP: 2.99512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181363  Sterimol/B1: 2.43651  Sterimol/B2: 3.39209  Sterimol/B3: 3.92694
  Sterimol/B4: 9.03995  Sterimol/L: 11.952 
 
 Surface and Volume Properties
  Accessible surface: 500.115  Positive charged surface: 315.225  Negative charged surface: 184.89  Volume: 277.375
  Hydrophobic surface: 387.789  Hydrophilic surface: 112.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.