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PUBCHEM-ZINC05877369

 MMsINC code: MMs03425846
Type: Neutral
Formula: C16H16N2O2
SMILES:   Oc1ccc(cc1N=Nc1ccc(cc1)C(=O)C)CC
InChI:   InChI=1/C16H16N2O2/c1-3-12-4-9-16(20)15(10-12)18-17-14-7-5-13(6-8-14)11(2)19/h4-10,20H,3H2,1-2H3/b18-17+

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Potential Energy
Epot(MMFF94)=76.2303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.21714  SlogP: 4.57257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166219  Sterimol/B1: 2.08258  Sterimol/B2: 2.37153  Sterimol/B3: 3.43861
  Sterimol/B4: 7.0022  Sterimol/L: 16.2166 
 
 Surface and Volume Properties
  Accessible surface: 542.816  Positive charged surface: 313.041  Negative charged surface: 229.775  Volume: 267.25
  Hydrophobic surface: 431.971  Hydrophilic surface: 110.845
 
 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.