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PUBCHEM-ZINC05496066

 MMsINC code: MMs03286461
Type: Neutral
Formula: C8H14N2O
SMILES:   O=C(NCC#N)CC(C)(C)C
InChI:   InChI=1/C8H14N2O/c1-8(2,3)6-7(11)10-5-4-9/h5-6H2,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.213 g/mol  logS: -1.89527  SlogP: 1.06238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147246  Sterimol/B1: 2.16952  Sterimol/B2: 2.37475  Sterimol/B3: 3.93709
  Sterimol/B4: 4.87448  Sterimol/L: 12.6358 
 
 Surface and Volume Properties
  Accessible surface: 368.402  Positive charged surface: 247.706  Negative charged surface: 120.695  Volume: 167.375
  Hydrophobic surface: 189.144  Hydrophilic surface: 179.258
 
 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.