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MDPI-ZINC04273538

 MMsINC code: MMs02186681
Type: Tautomer
Formula: C8H9N
SMILES:   NC1Cc2c1cccc2
InChI:   InChI=1/C8H9N/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5,9H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.167 g/mol  logS: -1.23367  SlogP: 1.33797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745405  Sterimol/B1: 2.55859  Sterimol/B2: 3.01683  Sterimol/B3: 3.46886
  Sterimol/B4: 4.27596  Sterimol/L: 9.59716 
 
 Surface and Volume Properties
  Accessible surface: 308.532  Positive charged surface: 148.747  Negative charged surface: 100.149  Volume: 128.875
  Hydrophobic surface: 244.232  Hydrophilic surface: 64.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02186680
MDPI-ZINC04273538