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PUBCHEM-ZINC06202968

 MMsINC code: MMs03610554
Type: Neutral
Formula: C8H14N2O
SMILES:   O=C(NCC#N)C(CC)CC
InChI:   InChI=1/C8H14N2O/c1-3-7(4-2)8(11)10-6-5-9/h7H,3-4,6H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.213 g/mol  logS: -1.58182  SlogP: 1.06238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15167  Sterimol/B1: 2.23102  Sterimol/B2: 2.94207  Sterimol/B3: 3.569
  Sterimol/B4: 5.55534  Sterimol/L: 12.3361 
 
 Surface and Volume Properties
  Accessible surface: 372.309  Positive charged surface: 248.183  Negative charged surface: 124.126  Volume: 166.75
  Hydrophobic surface: 200.874  Hydrophilic surface: 171.435
 
 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.