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NCID-ZINC01654083

 MMsINC code: MMs02292923
Type: Neutral
Formula: C9H16N2O
SMILES:   O=C(N)CCCCC(C#N)(C)C
InChI:   InChI=1/C9H16N2O/c1-9(2,7-10)6-4-3-5-8(11)12/h3-6H2,1-2H3,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -1.33261  SlogP: 1.58188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105878  Sterimol/B1: 2.20464  Sterimol/B2: 2.37515  Sterimol/B3: 4.54588
  Sterimol/B4: 4.87408  Sterimol/L: 13.4994 
 
 Surface and Volume Properties
  Accessible surface: 402.078  Positive charged surface: 264.347  Negative charged surface: 137.732  Volume: 182.5
  Hydrophobic surface: 191.69  Hydrophilic surface: 210.388
 
 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.