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NCID-ZINC03096228

 MMsINC code: MMs02380433
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0937 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: 0.645119  Sterimol/B1: 2.41663  Sterimol/B2: 2.83963  Sterimol/B3: 4.64675
  Sterimol/B4: 4.66054  Sterimol/L: 8.64124 
 
 Surface and Volume Properties
  Accessible surface: 304.386  Positive charged surface: 209.068  Negative charged surface: 95.3182  Volume: 133.875
  Hydrophobic surface: 236.573  Hydrophilic surface: 67.813
 
 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.