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IBS-ZINC04807211

 MMsINC code: MMs01894553
Type: Ionized
Formula: C8H8N3O5-
SMILES:   O=C1NC(=O)NC(=O)C1=C(NCC(=O)[O-])C
InChI:   InChI=1/C8H9N3O5/c1-3(9-2-4(12)13)5-6(14)10-8(16)11-7(5)15/h9H,2H2,1H3,(H,12,13)(H2,10,11,14,15,16)/p-1

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Potential Energy
Epot(MMFF94)=4.39695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.168 g/mol  logS: -1.13934  SlogP: -3.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187623  Sterimol/B1: 2.00759  Sterimol/B2: 2.38156  Sterimol/B3: 2.38345
  Sterimol/B4: 6.27652  Sterimol/L: 13.2545 
 
 Surface and Volume Properties
  Accessible surface: 392.43  Positive charged surface: 214.067  Negative charged surface: 178.362  Volume: 180.75
  Hydrophobic surface: 108.78  Hydrophilic surface: 283.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01894552
IBS-ZINC04807211