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BACHEM-ZINC02169803

 MMsINC code: MMs00482766
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)C(NC(=O)CNC)C
InChI:   InChI=1/C6H12N2O3/c1-4(6(10)11)8-5(9)3-7-2/h4,7H,3H2,1-2H3,(H,8,9)(H,10,11)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: 0.1469  SlogP: -1.2049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054635  Sterimol/B1: 2.24984  Sterimol/B2: 2.54256  Sterimol/B3: 3.37981
  Sterimol/B4: 5.12229  Sterimol/L: 12.7097 
 
 Surface and Volume Properties
  Accessible surface: 365.173  Positive charged surface: 270.806  Negative charged surface: 94.3671  Volume: 151.75
  Hydrophobic surface: 185.081  Hydrophilic surface: 180.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00482767
BACHEM-ZINC02169803