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ALFAAESAR-ZINC04521661

 MMsINC code: MMs00024869
Type: Neutral
Formula: C13H12N2O
SMILES:   O(C)c1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C13H12N2O/c1-16-13-9-7-12(8-10-13)15-14-11-5-3-2-4-6-11/h2-10H,1H3/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -3.32806  SlogP: 4.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00369152  Sterimol/B1: 2.37422  Sterimol/B2: 2.3749  Sterimol/B3: 3.01882
  Sterimol/B4: 5.15087  Sterimol/L: 16.0362 
 
 Surface and Volume Properties
  Accessible surface: 456.695  Positive charged surface: 277.196  Negative charged surface: 179.499  Volume: 217.125
  Hydrophobic surface: 446.303  Hydrophilic surface: 10.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.