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APOLLO-ZINC00165539

 MMsINC code: MMs00047775
Type: Neutral
Formula: C8H12N2O
SMILES:   O=C(N1CCC(CC1)C#N)C
InChI:   InChI=1/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.07764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.197 g/mol  logS: -0.35071  SlogP: 0.768484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145613  Sterimol/B1: 2.5974  Sterimol/B2: 3.33819  Sterimol/B3: 3.57078
  Sterimol/B4: 4.34203  Sterimol/L: 11.5588 
 
 Surface and Volume Properties
  Accessible surface: 339.92  Positive charged surface: 230.558  Negative charged surface: 109.362  Volume: 157.25
  Hydrophobic surface: 230.162  Hydrophilic surface: 109.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.