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NCID-ZINC01586721

 MMsINC code: MMs02242738
Type: Tautomer
Formula: C8H16N2
SMILES:   N1CCCN=C1C(CC)C
InChI:   InChI=1/C8H16N2/c1-3-7(2)8-9-5-4-6-10-8/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=3.49264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.23 g/mol  logS: -1.13461  SlogP: 1.4243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131357  Sterimol/B1: 2.46769  Sterimol/B2: 3.20563  Sterimol/B3: 3.77921
  Sterimol/B4: 4.38806  Sterimol/L: 10.9689 
 
 Surface and Volume Properties
  Accessible surface: 357.958  Positive charged surface: 297.859  Negative charged surface: 60.099  Volume: 161.5
  Hydrophobic surface: 276.91  Hydrophilic surface: 81.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02242737
NCID-ZINC01586721