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PUBCHEM-ZINC01845997

 MMsINC code: MMs02823968
Type: Neutral
Formula: C6H9N
SMILES:   [nH]1ccc(C)c1C
InChI:   InChI=1/C6H9N/c1-5-3-4-7-6(5)2/h3-4,7H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.29254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.145 g/mol  logS: -0.30196  SlogP: 1.63154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766529  Sterimol/B1: 2.10048  Sterimol/B2: 2.393  Sterimol/B3: 2.51193
  Sterimol/B4: 5.54633  Sterimol/L: 8.26755 
 
 Surface and Volume Properties
  Accessible surface: 279.048  Positive charged surface: 173.723  Negative charged surface: 105.324  Volume: 110.875
  Hydrophobic surface: 219.558  Hydrophilic surface: 59.49
 
 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.