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MAYBRIDGE-ZINC03125898

 MMsINC code: MMs02160652
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-/m1/s1

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Potential Energy
Epot(MMFF94)=24.361 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: 0.0749776  Sterimol/B1: 2.47856  Sterimol/B2: 2.66666  Sterimol/B3: 3.18248
  Sterimol/B4: 5.07553  Sterimol/L: 12.2332 
 
 Surface and Volume Properties
  Accessible surface: 367.345  Positive charged surface: 267.932  Negative charged surface: 99.4124  Volume: 151.625
  Hydrophobic surface: 155.176  Hydrophilic surface: 212.169
 
 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.