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NCID-ZINC01576056

 MMsINC code: MMs02234675
Type: Ionized
Formula: C8H10N2O6-2
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])C(NC=O)C
InChI:   InChI=1/C8H12N2O6/c1-4(9-3-11)7(14)10-5(8(15)16)2-6(12)13/h3-5H,2H2,1H3,(H,9,11)(H,10,14)(H,12,13)(H,15,16)/p-2/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=40.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.176 g/mol  logS: -0.55367  SlogP: -4.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160771  Sterimol/B1: 2.17497  Sterimol/B2: 3.81184  Sterimol/B3: 4.83715
  Sterimol/B4: 4.85443  Sterimol/L: 12.1224 
 
 Surface and Volume Properties
  Accessible surface: 404.462  Positive charged surface: 206.801  Negative charged surface: 197.66  Volume: 191
  Hydrophobic surface: 114.029  Hydrophilic surface: 290.433
 
 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:


MMs02234674
NCID-ZINC01576056