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PUBCHEM-ZINC06042291

 MMsINC code: MMs03509125
Type: Neutral
Formula: C8H14N2O
SMILES:   O=C(NCCCCC)CC#N
InChI:   InChI=1/C8H14N2O/c1-2-3-4-7-10-8(11)5-6-9/h2-5,7H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.421039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.213 g/mol  logS: -1.58182  SlogP: 1.20648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340694  Sterimol/B1: 2.37489  Sterimol/B2: 2.37576  Sterimol/B3: 2.94448
  Sterimol/B4: 2.98473  Sterimol/L: 15.0455 
 
 Surface and Volume Properties
  Accessible surface: 390.808  Positive charged surface: 281.604  Negative charged surface: 109.205  Volume: 168.25
  Hydrophobic surface: 239.887  Hydrophilic surface: 150.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.