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ENAMINE-ZINC04206114

 MMsINC code: MMs01533981
Type: Neutral
Formula: C6H14N2O
SMILES:   O=C(NCCC)C(N)C
InChI:   InChI=1/C6H14N2O/c1-3-4-8-6(9)5(2)7/h5H,3-4,7H2,1-2H3,(H,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=17.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: -0.31066  SlogP: -0.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602112  Sterimol/B1: 2.82093  Sterimol/B2: 2.99156  Sterimol/B3: 3.39208
  Sterimol/B4: 3.4972  Sterimol/L: 11.776 
 
 Surface and Volume Properties
  Accessible surface: 349.043  Positive charged surface: 260.98  Negative charged surface: 88.0625  Volume: 142.375
  Hydrophobic surface: 202.21  Hydrophilic surface: 146.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules


MMs01533982
ENAMINE-ZINC04206114