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MAYBRIDGE-ZINC04336849

 MMsINC code: MMs02168962
Type: Neutral
Formula: C9H11IN2O6
SMILES:   IC1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5+,6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.099 g/mol  logS: -1.74547  SlogP: -1.6375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177255  Sterimol/B1: 2.95042  Sterimol/B2: 4.01054  Sterimol/B3: 4.15211
  Sterimol/B4: 4.46477  Sterimol/L: 13.3305 
 
 Surface and Volume Properties
  Accessible surface: 451.548  Positive charged surface: 245.696  Negative charged surface: 205.852  Volume: 228
  Hydrophobic surface: 216.057  Hydrophilic surface: 235.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.