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NCID-ZINC05053034

 MMsINC code: MMs02434353
Type: Neutral
Formula: C8H10IN3O4
SMILES:   Ic1c(n[nH]c1C(=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-/m0/s1

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Potential Energy
Epot(MMFF94)=68.4516 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: 0.0859464  Sterimol/B1: 2.11667  Sterimol/B2: 3.59913  Sterimol/B3: 4.51738
  Sterimol/B4: 4.98589  Sterimol/L: 12.896 
 
 Surface and Volume Properties
  Accessible surface: 427.087  Positive charged surface: 253.552  Negative charged surface: 173.535  Volume: 210.5
  Hydrophobic surface: 183.251  Hydrophilic surface: 243.836
 
 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.