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IBS-ZINC05053454

 MMsINC code: MMs01919264
Type: Neutral
Formula: C16H16N2O3
SMILES:   Oc1c(C)c(C)c(N=Nc2ccccc2C(O)=O)cc1C
InChI:   InChI=1/C16H16N2O3/c1-9-8-14(10(2)11(3)15(9)19)18-17-13-7-5-4-6-12(13)16(20)21/h4-8,19H,1-3H3,(H,20,21)/b18-17+

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Potential Energy
Epot(MMFF94)=77.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -3.36654  SlogP: 4.43106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115236  Sterimol/B1: 2.10903  Sterimol/B2: 2.49051  Sterimol/B3: 2.50858
  Sterimol/B4: 7.74292  Sterimol/L: 14.5256 
 
 Surface and Volume Properties
  Accessible surface: 519.049  Positive charged surface: 308.374  Negative charged surface: 210.675  Volume: 273.75
  Hydrophobic surface: 399.869  Hydrophilic surface: 119.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01919265
IBS-ZINC05053454