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PUBCHEM-ZINC06564490

 MMsINC code: MMs03798780
Type: Neutral
Formula: C9H14N2O2
SMILES:   O=C1N(CCCC)C(=O)C=C1NC
InChI:   InChI=1/C9H14N2O2/c1-3-4-5-11-8(12)6-7(10-2)9(11)13/h6,10H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.78906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -1.57578  SlogP: 0.2586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0700509  Sterimol/B1: 2.28891  Sterimol/B2: 3.03216  Sterimol/B3: 4.23074
  Sterimol/B4: 4.78245  Sterimol/L: 13.9739 
 
 Surface and Volume Properties
  Accessible surface: 401.605  Positive charged surface: 292.312  Negative charged surface: 109.293  Volume: 184
  Hydrophobic surface: 274.721  Hydrophilic surface: 126.884
 
 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.