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PUBCHEM-ZINC05839327

 MMsINC code: MMs03409812
Type: Neutral
Formula: C6H10N2
SMILES:   N1CC=CC=C1CN
InChI:   InChI=1/C6H10N2/c7-5-6-3-1-2-4-8-6/h1-3,8H,4-5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: -0.27487  SlogP: -0.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929285  Sterimol/B1: 2.31182  Sterimol/B2: 2.62803  Sterimol/B3: 2.89804
  Sterimol/B4: 5.03953  Sterimol/L: 9.73578 
 
 Surface and Volume Properties
  Accessible surface: 298.283  Positive charged surface: 225.105  Negative charged surface: 73.1787  Volume: 120.875
  Hydrophobic surface: 176.335  Hydrophilic surface: 121.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03409813
PUBCHEM-ZINC05839327