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PUBCHEM-ZINC06249959

 MMsINC code: MMs03638265
Type: Neutral
Formula: C9H14N2O
SMILES:   O=C(N1CCCCC1C)CC#N
InChI:   InChI=1/C9H14N2O/c1-8-4-2-3-7-11(8)9(12)5-6-10/h8H,2-5,7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=37.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -0.99777  SlogP: 1.30108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134853  Sterimol/B1: 2.2547  Sterimol/B2: 2.97968  Sterimol/B3: 3.0302
  Sterimol/B4: 6.58509  Sterimol/L: 11.6355 
 
 Surface and Volume Properties
  Accessible surface: 362.945  Positive charged surface: 266.186  Negative charged surface: 96.7589  Volume: 171.625
  Hydrophobic surface: 247.825  Hydrophilic surface: 115.12
 
 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.