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MAYBRIDGE-ZINC03125899

 MMsINC code: MMs02160653
Type: Neutral
Formula: C6H12N2O3
SMILES:   O(C(=O)C(N)CC(=O)N)CC
InChI:   InChI=1/C6H12N2O3/c1-2-11-6(10)4(7)3-5(8)9/h4H,2-3,7H2,1H3,(H2,8,9)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=21.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.173 g/mol  logS: -0.17776  SlogP: -1.2478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723643  Sterimol/B1: 2.50901  Sterimol/B2: 2.66996  Sterimol/B3: 3.16991
  Sterimol/B4: 4.95953  Sterimol/L: 12.2237 
 
 Surface and Volume Properties
  Accessible surface: 363.255  Positive charged surface: 260.995  Negative charged surface: 102.26  Volume: 152.5
  Hydrophobic surface: 153.105  Hydrophilic surface: 210.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.