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NCID-ZINC01866964

 MMsINC code: MMs02375421
Type: Neutral
Formula: C6H9N
SMILES:   n1(cccc1)CC
InChI:   InChI=1/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.50334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 95.145 g/mol  logS: -0.04932  SlogP: 1.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130431  Sterimol/B1: 2.07129  Sterimol/B2: 3.3558  Sterimol/B3: 3.61586
  Sterimol/B4: 3.61951  Sterimol/L: 9.15703 
 
 Surface and Volume Properties
  Accessible surface: 285.337  Positive charged surface: 180.009  Negative charged surface: 105.328  Volume: 112
  Hydrophobic surface: 227.573  Hydrophilic surface: 57.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.