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PUBCHEM-ZINC05890172

 MMsINC code: MMs03431294
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C(=O)c1n(cnc1)C(C)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C17H16N2O2/c1-12(19-11-18-10-16(19)17(20)21-2)14-9-5-7-13-6-3-4-8-15(13)14/h3-12H,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=76.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.39075  SlogP: 3.5277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192657  Sterimol/B1: 2.25804  Sterimol/B2: 3.2655  Sterimol/B3: 6.03585
  Sterimol/B4: 6.73917  Sterimol/L: 11.7187 
 
 Surface and Volume Properties
  Accessible surface: 484.932  Positive charged surface: 305.374  Negative charged surface: 170.511  Volume: 275.125
  Hydrophobic surface: 405.424  Hydrophilic surface: 79.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.