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NCID-ZINC01561739

 MMsINC code: MMs02223851
Type: Neutral
Formula: C6H9N
SMILES:   [nH]1cc(cc1)CC
InChI:   InChI=1/C6H9N/c1-2-6-3-4-7-5-6/h3-5,7H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.05649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.145 g/mol  logS: -0.50379  SlogP: 1.57707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127299  Sterimol/B1: 2.07758  Sterimol/B2: 3.36372  Sterimol/B3: 3.59477
  Sterimol/B4: 3.65563  Sterimol/L: 9.25903 
 
 Surface and Volume Properties
  Accessible surface: 279.912  Positive charged surface: 188.469  Negative charged surface: 91.443  Volume: 110.5
  Hydrophobic surface: 179.567  Hydrophilic surface: 100.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.