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PUBCHEM-ZINC04611732

 MMsINC code: MMs03141386
Type: Neutral
Formula: C10H16N2O
SMILES:   O=C(NC1CCCCCC1)CC#N
InChI:   InChI=1/C10H16N2O/c11-8-7-10(13)12-9-5-3-1-2-4-6-9/h9H,1-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -2.00876  SlogP: 1.73908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125141  Sterimol/B1: 2.74148  Sterimol/B2: 3.07651  Sterimol/B3: 3.74975
  Sterimol/B4: 4.89692  Sterimol/L: 12.7907 
 
 Surface and Volume Properties
  Accessible surface: 401.063  Positive charged surface: 287.368  Negative charged surface: 113.695  Volume: 190.5
  Hydrophobic surface: 277.334  Hydrophilic surface: 123.729
 
 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.