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ENAMINE-ZINC06784769

 MMsINC code: MMs01695856
Type: Neutral
Formula: C8H12N2O
SMILES:   O=C(N)Cn1c(ccc1C)C
InChI:   InChI=1/C8H12N2O/c1-6-3-4-7(2)10(6)5-8(9)11/h3-4H,5H2,1-2H3,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.197 g/mol  logS: -0.62745  SlogP: 0.85664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145564  Sterimol/B1: 2.10905  Sterimol/B2: 2.58329  Sterimol/B3: 3.57337
  Sterimol/B4: 7.18758  Sterimol/L: 9.89684 
 
 Surface and Volume Properties
  Accessible surface: 349.282  Positive charged surface: 225.879  Negative charged surface: 123.402  Volume: 156.75
  Hydrophobic surface: 245.332  Hydrophilic surface: 103.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.