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PUBCHEM-ZINC05821204

 MMsINC code: MMs03400231
Type: Neutral
Formula: C6H14N2O2
SMILES:   OCCN(N=O)CCCC
InChI:   InChI=1/C6H14N2O2/c1-2-3-4-8(7-10)5-6-9/h9H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: -0.63249  SlogP: 0.7622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103967  Sterimol/B1: 2.71462  Sterimol/B2: 2.83352  Sterimol/B3: 3.55318
  Sterimol/B4: 4.25558  Sterimol/L: 12.075 
 
 Surface and Volume Properties
  Accessible surface: 357.175  Positive charged surface: 259.933  Negative charged surface: 97.2427  Volume: 151.625
  Hydrophobic surface: 288.747  Hydrophilic surface: 68.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.