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ACROSORGANICS-ZINC00091628

 MMsINC code: MMs00003927
Type: Neutral
Formula: C9H14N2O
SMILES:   O=C(NC1CCCCC1)CC#N
InChI:   InChI=1/C9H14N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-6H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.61136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -1.49354  SlogP: 1.34898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966117  Sterimol/B1: 2.86658  Sterimol/B2: 3.29684  Sterimol/B3: 3.52859
  Sterimol/B4: 3.9769  Sterimol/L: 12.8878 
 
 Surface and Volume Properties
  Accessible surface: 383.841  Positive charged surface: 275.942  Negative charged surface: 107.899  Volume: 173.5
  Hydrophobic surface: 259.154  Hydrophilic surface: 124.687
 
 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.