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KEYORGANICS-ZINC02573170

 MMsINC code: MMs02110940
Type: Neutral
Formula: C6H12N2O3
SMILES:   O1CCN(CC1)C(=O)CON
InChI:   InChI=1/C6H12N2O3/c7-11-5-6(9)8-1-3-10-4-2-8/h1-5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: -0.17716  SlogP: -1.2645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863373  Sterimol/B1: 2.57742  Sterimol/B2: 2.65067  Sterimol/B3: 3.41949
  Sterimol/B4: 5.30876  Sterimol/L: 11.6051 
 
 Surface and Volume Properties
  Accessible surface: 348.172  Positive charged surface: 277.165  Negative charged surface: 71.0063  Volume: 149.375
  Hydrophobic surface: 219.531  Hydrophilic surface: 128.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.