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PUBCHEM-ZINC06253336

 MMsINC code: MMs03640319
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9668 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: 0.139023  Sterimol/B1: 2.24869  Sterimol/B2: 3.0416  Sterimol/B3: 3.06405
  Sterimol/B4: 6.5913  Sterimol/L: 11.597 
 
 Surface and Volume Properties
  Accessible surface: 362.54  Positive charged surface: 261.937  Negative charged surface: 100.603  Volume: 172.75
  Hydrophobic surface: 244.688  Hydrophilic surface: 117.852
 
 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.