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MDPI-ZINC03852376

 MMsINC code: MMs02183837
Type: Neutral
Formula: C11H10N2
SMILES:   [nH]1ncc(c1)-c1ccccc1C=C
InChI:   InChI=1/C11H10N2/c1-2-9-5-3-4-6-11(9)10-7-12-13-8-10/h2-8H,1H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.215 g/mol  logS: -3.34399  SlogP: 2.7197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627983  Sterimol/B1: 2.52063  Sterimol/B2: 2.52617  Sterimol/B3: 3.43804
  Sterimol/B4: 7.54994  Sterimol/L: 10.9686 
 
 Surface and Volume Properties
  Accessible surface: 372.275  Positive charged surface: 205.411  Negative charged surface: 166.864  Volume: 179
  Hydrophobic surface: 249.409  Hydrophilic surface: 122.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.