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MDPI-ZINC03852700

 MMsINC code: MMs02184059
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)=123.574 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: 0.0767891  Sterimol/B1: 3.04631  Sterimol/B2: 3.06168  Sterimol/B3: 3.26866
  Sterimol/B4: 5.45786  Sterimol/L: 13.099 
 
 Surface and Volume Properties
  Accessible surface: 416.952  Positive charged surface: 247.435  Negative charged surface: 169.518  Volume: 210
  Hydrophobic surface: 405.784  Hydrophilic surface: 11.168
 
 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.