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NCID-ZINC04715000

 MMsINC code: MMs02395934
Type: Ionized
Formula: C8H8N3O4-
SMILES:   O=C1NC(=NC(=C1)CC(=O)[O-])NC(=O)C
InChI:   InChI=1/C8H9N3O4/c1-4(12)9-8-10-5(3-7(14)15)2-6(13)11-8/h2H,3H2,1H3,(H,14,15)(H2,9,10,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-13.3715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.169 g/mol  logS: -1.3395  SlogP: -2.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296314  Sterimol/B1: 2.95106  Sterimol/B2: 2.95315  Sterimol/B3: 3.06916
  Sterimol/B4: 5.81221  Sterimol/L: 12.4541 
 
 Surface and Volume Properties
  Accessible surface: 397.561  Positive charged surface: 208.264  Negative charged surface: 189.297  Volume: 174.125
  Hydrophobic surface: 158.581  Hydrophilic surface: 238.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02395933
NCID-ZINC04715000