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NCID-ZINC01576044

 MMsINC code: MMs02234664
Type: Ionized
Formula: C9H12N2O6-2
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C(NC(=O)C)C
InChI:   InChI=1/C9H14N2O6/c1-4(10-5(2)12)8(15)11-6(9(16)17)3-7(13)14/h4,6H,3H2,1-2H3,(H,10,12)(H,11,15)(H,13,14)(H,16,17)/p-2/t4-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=43.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: -0.66475  SlogP: -4.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775649  Sterimol/B1: 2.10702  Sterimol/B2: 3.03251  Sterimol/B3: 3.32423
  Sterimol/B4: 6.911  Sterimol/L: 13.4715 
 
 Surface and Volume Properties
  Accessible surface: 445.822  Positive charged surface: 220.603  Negative charged surface: 225.218  Volume: 210
  Hydrophobic surface: 184.671  Hydrophilic surface: 261.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02234663
NCID-ZINC01576044