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PUBCHEM-ZINC06564504

 MMsINC code: MMs03798789
Type: Neutral
Formula: C10H16N2O2
SMILES:   O=C1N(CC)C(=O)C=C1NCCCC
InChI:   InChI=1/C10H16N2O2/c1-3-5-6-11-8-7-9(13)12(4-2)10(8)14/h7,11H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.0896585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.25 g/mol  logS: -1.90299  SlogP: 0.6487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035606  Sterimol/B1: 2.81018  Sterimol/B2: 2.81022  Sterimol/B3: 3.31705
  Sterimol/B4: 4.51183  Sterimol/L: 15.3838 
 
 Surface and Volume Properties
  Accessible surface: 437.484  Positive charged surface: 306.447  Negative charged surface: 131.036  Volume: 200
  Hydrophobic surface: 291.797  Hydrophilic surface: 145.687
 
 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.