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NCID-ZINC01705336

 MMsINC code: MMs02333912
Type: Neutral
Formula: C6H9N2+
SMILES:   [n+]1(ccn(c1)C)C=C
InChI:   InChI=1/C6H9N2/c1-3-8-5-4-7(2)6-8/h3-6H,1H2,2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.152 g/mol  logS: -0.01571  SlogP: 0.7723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177918  Sterimol/B1: 2.09901  Sterimol/B2: 2.51318  Sterimol/B3: 3.12766
  Sterimol/B4: 3.99624  Sterimol/L: 10.412 
 
 Surface and Volume Properties
  Accessible surface: 301.688  Positive charged surface: 264.604  Negative charged surface: 37.0836  Volume: 120.5
  Hydrophobic surface: 161.881  Hydrophilic surface: 139.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.