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PUBCHEM-ZINC00380778

 MMsINC code: MMs02667633
Type: Neutral
Formula: C16H16N2O2
SMILES:   O(CC(O)Cn1ccnc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H16N2O2/c19-14(10-18-9-8-17-12-18)11-20-16-7-3-5-13-4-1-2-6-15(13)16/h1-9,12,14,19H,10-11H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=71.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.40317  SlogP: 2.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414277  Sterimol/B1: 3.1702  Sterimol/B2: 3.38565  Sterimol/B3: 3.81006
  Sterimol/B4: 6.86777  Sterimol/L: 16.223 
 
 Surface and Volume Properties
  Accessible surface: 522.882  Positive charged surface: 335.287  Negative charged surface: 176.524  Volume: 264.75
  Hydrophobic surface: 449.55  Hydrophilic surface: 73.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.