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PUBCHEM-ZINC02564284

 MMsINC code: MMs02901670
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(NN)CCC1CCCC1
InChI:   InChI=1/C8H16N2O/c9-10-8(11)6-5-7-3-1-2-4-7/h7H,1-6,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -2.53222  SlogP: 0.9467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679858  Sterimol/B1: 2.3269  Sterimol/B2: 2.64377  Sterimol/B3: 3.25747
  Sterimol/B4: 4.54308  Sterimol/L: 12.7457 
 
 Surface and Volume Properties
  Accessible surface: 374.055  Positive charged surface: 291.868  Negative charged surface: 82.1875  Volume: 167.125
  Hydrophobic surface: 240.34  Hydrophilic surface: 133.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.