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PUBCHEM-ZINC05598970

MMsINC code: MMs03318944

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-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.5181 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: 0.125903  Sterimol/B1: 2.54495  Sterimol/B2: 3.00279  Sterimol/B3: 3.57491
  Sterimol/B4: 4.72393  Sterimol/L: 10.6126 
 
 Surface and Volume Properties
  Accessible surface: 332.145  Positive charged surface: 208.869  Negative charged surface: 123.277  Volume: 143.25
  Hydrophobic surface: 220.688  Hydrophilic surface: 111.457
 
 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.