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PUBCHEM-ZINC04228169

 MMsINC code: MMs03104051
Type: Neutral
Formula: C10H16N2O
SMILES:   OC1CCCCC1c1nccn1C
InChI:   InChI=1/C10H16N2O/c1-12-7-6-11-10(12)8-4-2-3-5-9(8)13/h6-9,13H,2-5H2,1H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -0.69135  SlogP: 1.7978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257104  Sterimol/B1: 2.014  Sterimol/B2: 3.22345  Sterimol/B3: 4.85978
  Sterimol/B4: 5.88484  Sterimol/L: 11.5147 
 
 Surface and Volume Properties
  Accessible surface: 389.432  Positive charged surface: 321.12  Negative charged surface: 68.3119  Volume: 187.875
  Hydrophobic surface: 319.407  Hydrophilic surface: 70.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.