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PUBCHEM-ZINC05599223

 MMsINC code: MMs03319219
Type: Neutral
Formula: C6H14N2O
SMILES:   [O-][N+](=NC(CC)C)CC
InChI:   InChI=1/C6H14N2O/c1-4-6(3)7-8(9)5-2/h6H,4-5H2,1-3H3/b8-7-/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.191 g/mol  logS: -1.14665  SlogP: 1.7673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105819  Sterimol/B1: 2.14709  Sterimol/B2: 3.03419  Sterimol/B3: 3.27111
  Sterimol/B4: 5.47357  Sterimol/L: 10.8139 
 
 Surface and Volume Properties
  Accessible surface: 347.329  Positive charged surface: 240.65  Negative charged surface: 106.679  Volume: 145.5
  Hydrophobic surface: 254.081  Hydrophilic surface: 93.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.