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NCID-ZINC01654077

 MMsINC code: MMs02292917
Type: Neutral
Formula: C8H14N2O
SMILES:   O=C(N)CCCCCCC#N
InChI:   InChI=1/C8H14N2O/c9-7-5-3-1-2-4-6-8(10)11/h1-6H2,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.384793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.213 g/mol  logS: -1.44429  SlogP: 1.33588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368544  Sterimol/B1: 2.37495  Sterimol/B2: 2.3759  Sterimol/B3: 2.8921
  Sterimol/B4: 3.40576  Sterimol/L: 14.8886 
 
 Surface and Volume Properties
  Accessible surface: 390.203  Positive charged surface: 282.948  Negative charged surface: 107.255  Volume: 164.875
  Hydrophobic surface: 199.678  Hydrophilic surface: 190.525
 
 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.