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NCID-ZINC04705768

 MMsINC code: MMs02394417
Type: Neutral
Formula: C8H11N
SMILES:   N#CC1C2CC(C1)CC2
InChI:   InChI=1/C8H11N/c9-5-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2/t6-,7+,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.183 g/mol  logS: -2.23561  SlogP: 1.94618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.475902  Sterimol/B1: 2.85197  Sterimol/B2: 3.14819  Sterimol/B3: 3.90275
  Sterimol/B4: 3.90471  Sterimol/L: 9.67597 
 
 Surface and Volume Properties
  Accessible surface: 301.17  Positive charged surface: 206.139  Negative charged surface: 95.0311  Volume: 132.875
  Hydrophobic surface: 231.442  Hydrophilic surface: 69.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.