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MAYBRIDGE-ZINC00091826

 MMsINC code: MMs02130403
Type: Neutral
Formula: C16H16N2O2
SMILES:   O1c2n(nc(c2C(=CC1=O)CCC)C)-c1ccccc1
InChI:   InChI=1/C16H16N2O2/c1-3-7-12-10-14(19)20-16-15(12)11(2)17-18(16)13-8-5-4-6-9-13/h4-6,8-10H,3,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=86.2032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.9104  SlogP: 3.28322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437237  Sterimol/B1: 2.44795  Sterimol/B2: 3.93888  Sterimol/B3: 4.14977
  Sterimol/B4: 6.28176  Sterimol/L: 15.4531 
 
 Surface and Volume Properties
  Accessible surface: 492.818  Positive charged surface: 269.258  Negative charged surface: 223.56  Volume: 264.375
  Hydrophobic surface: 402.629  Hydrophilic surface: 90.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.