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ASINEX-ZINC00182951

 MMsINC code: MMs00086868
Type: Ionized
Formula: C7H6IN2O4-
SMILES:   IC1=CN(CCC(=O)[O-])C(=O)NC1=O
InChI:   InChI=1/C7H7IN2O4/c8-4-3-10(2-1-5(11)12)7(14)9-6(4)13/h3H,1-2H2,(H,11,12)(H,9,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-15.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.039 g/mol  logS: -2.31909  SlogP: -0.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872765  Sterimol/B1: 2.649  Sterimol/B2: 3.31971  Sterimol/B3: 4.24724
  Sterimol/B4: 5.27299  Sterimol/L: 12.0318 
 
 Surface and Volume Properties
  Accessible surface: 397.002  Positive charged surface: 151.378  Negative charged surface: 245.625  Volume: 181.625
  Hydrophobic surface: 181.454  Hydrophilic surface: 215.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00086867
ASINEX-ZINC00182951