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PUBCHEM-ZINC06564503

 MMsINC code: MMs03798788
Type: Neutral
Formula: C9H14N2O2
SMILES:   O=C1N(C)C(=O)C=C1NCCCC
InChI:   InChI=1/C9H14N2O2/c1-3-4-5-10-7-6-8(12)11(2)9(7)13/h6,10H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.97976 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: 0.0236584  Sterimol/B1: 2.37596  Sterimol/B2: 2.37851  Sterimol/B3: 3.58395
  Sterimol/B4: 4.23809  Sterimol/L: 14.3665 
 
 Surface and Volume Properties
  Accessible surface: 410.776  Positive charged surface: 297.545  Negative charged surface: 113.231  Volume: 184.875
  Hydrophobic surface: 276.588  Hydrophilic surface: 134.188
 
 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.