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ACROSORGANICS-ZINC00407019

 MMsINC code: MMs00007867
Type: Neutral
Formula: C6H10N2
SMILES:   N#CN1CCCCC1
InChI:   InChI=1/C6H10N2/c7-6-8-4-2-1-3-5-8/h1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.05732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: -0.67591  SlogP: 0.953384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264638  Sterimol/B1: 2.90769  Sterimol/B2: 2.95589  Sterimol/B3: 3.6246
  Sterimol/B4: 3.62501  Sterimol/L: 9.5541 
 
 Surface and Volume Properties
  Accessible surface: 293.373  Positive charged surface: 218.344  Negative charged surface: 75.0287  Volume: 121.5
  Hydrophobic surface: 216.921  Hydrophilic surface: 76.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.