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NCID-ZINC01726285

 MMsINC code: MMs02349988
Type: Neutral
Formula: C8H10IN3O4
SMILES:   Ic1c([nH]nc1C(=O)N)C1OCC(O)C1O
InChI:   InChI=1/C8H10IN3O4/c9-3-4(11-12-5(3)8(10)15)7-6(14)2(13)1-16-7/h2,6-7,13-14H,1H2,(H2,10,15)(H,11,12)/t2-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=63.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.089 g/mol  logS: -1.23036  SlogP: -0.9982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629129  Sterimol/B1: 2.49333  Sterimol/B2: 2.97438  Sterimol/B3: 3.60813
  Sterimol/B4: 5.97593  Sterimol/L: 13.565 
 
 Surface and Volume Properties
  Accessible surface: 423.067  Positive charged surface: 263.959  Negative charged surface: 159.108  Volume: 209
  Hydrophobic surface: 173.271  Hydrophilic surface: 249.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.