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NCID-ZINC01727758

 MMsINC code: MMs02351279
Type: Neutral
Formula: C6H12N2O3
SMILES:   OC(=O)C(NC(=O)N)CCC
InChI:   InChI=1/C6H12N2O3/c1-2-3-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.6768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: -0.75036  SlogP: -0.092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117156  Sterimol/B1: 2.67563  Sterimol/B2: 2.81525  Sterimol/B3: 3.21764
  Sterimol/B4: 6.19653  Sterimol/L: 10.3652 
 
 Surface and Volume Properties
  Accessible surface: 356.097  Positive charged surface: 242.466  Negative charged surface: 113.631  Volume: 150
  Hydrophobic surface: 129.245  Hydrophilic surface: 226.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02351280
NCID-ZINC01727758