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PUBCHEM-ZINC05529184

 MMsINC code: MMs03299099
Type: Neutral
Formula: C9H14N2O
SMILES:   O=C(N1CC(CCC1)C)CC#N
InChI:   InChI=1/C9H14N2O/c1-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-4,6-7H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.224 g/mol  logS: -0.87233  SlogP: 1.15858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105429  Sterimol/B1: 2.5586  Sterimol/B2: 2.76812  Sterimol/B3: 3.21531
  Sterimol/B4: 5.52402  Sterimol/L: 12.2671 
 
 Surface and Volume Properties
  Accessible surface: 372.812  Positive charged surface: 266.229  Negative charged surface: 106.584  Volume: 174.125
  Hydrophobic surface: 237.289  Hydrophilic surface: 135.523
 
 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.