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MAYBRIDGE-ZINC01044267

 MMsINC code: MMs02155486
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9673 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: 0.0909519  Sterimol/B1: 3.17601  Sterimol/B2: 3.5928  Sterimol/B3: 4.73393
  Sterimol/B4: 6.08346  Sterimol/L: 12.3984 
 
 Surface and Volume Properties
  Accessible surface: 454.416  Positive charged surface: 244.375  Negative charged surface: 210.041  Volume: 229.25
  Hydrophobic surface: 215.186  Hydrophilic surface: 239.23
 
 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.