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ALFAAESAR-ZINC00389816

 MMsINC code: MMs00020863
Type: Tautomer
Formula: C6H11N2+
SMILES:   [nH+]1cc[nH]c1C(C)C
InChI:   InChI=1/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.58117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.168 g/mol  logS: -0.36054  SlogP: 0.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264871  Sterimol/B1: 2.38084  Sterimol/B2: 3.15793  Sterimol/B3: 3.47884
  Sterimol/B4: 4.89747  Sterimol/L: 9.29253 
 
 Surface and Volume Properties
  Accessible surface: 307.743  Positive charged surface: 264.261  Negative charged surface: 43.4818  Volume: 126.125
  Hydrophobic surface: 163.073  Hydrophilic surface: 144.67
 
 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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Parent related molecule:


MMs00020862
ALFAAESAR-ZINC00389816