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PUBCHEM-ZINC05134847

 MMsINC code: MMs03209816
Type: Neutral
Formula: C5H10N2O2
SMILES:   OC(=O)C1NCC(N)C1
InChI:   InChI=1/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.147 g/mol  logS: 0.60471  SlogP: -1.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244457  Sterimol/B1: 2.09032  Sterimol/B2: 2.5272  Sterimol/B3: 3.65067
  Sterimol/B4: 4.32727  Sterimol/L: 9.61657 
 
 Surface and Volume Properties
  Accessible surface: 295.66  Positive charged surface: 215.391  Negative charged surface: 80.2691  Volume: 121.5
  Hydrophobic surface: 122.977  Hydrophilic surface: 172.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03209817
PUBCHEM-ZINC05134847