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PUBCHEM-ZINC03602879

 MMsINC code: MMs03019518
Type: Neutral
Formula: C7H12N2O2
SMILES:   O=C1N(CN(C)C)C(=O)CC1
InChI:   InChI=1/C7H12N2O2/c1-8(2)5-9-6(10)3-4-7(9)11/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.95684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.185 g/mol  logS: 0.4395  SlogP: -0.3455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115873  Sterimol/B1: 2.36182  Sterimol/B2: 2.47912  Sterimol/B3: 3.6006
  Sterimol/B4: 5.45358  Sterimol/L: 10.034 
 
 Surface and Volume Properties
  Accessible surface: 340.426  Positive charged surface: 262.116  Negative charged surface: 78.3108  Volume: 153.375
  Hydrophobic surface: 257.945  Hydrophilic surface: 82.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.