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MAYBRIDGE-ZINC03137564

 MMsINC code: MMs02161374
Type: Ionized
Formula: C6H9N2O4-
SMILES:   O=C(N)CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.95235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.148 g/mol  logS: -0.18724  SlogP: -2.8836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756413  Sterimol/B1: 2.75109  Sterimol/B2: 3.18327  Sterimol/B3: 3.87034
  Sterimol/B4: 4.74692  Sterimol/L: 10.9063 
 
 Surface and Volume Properties
  Accessible surface: 344.725  Positive charged surface: 186.867  Negative charged surface: 157.858  Volume: 146.75
  Hydrophobic surface: 130.606  Hydrophilic surface: 214.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02161373
MAYBRIDGE-ZINC03137564