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PUBCHEM-ZINC06524254

 MMsINC code: MMs03782343
Type: Neutral
Formula: C8H10IN3O4
SMILES:   IC1=CN(C2OC(OC2)CO)C(=O)N=C1N
InChI:   InChI=1/C8H10IN3O4/c9-4-1-12(8(14)11-7(4)10)5-3-15-6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.089 g/mol  logS: -2.37468  SlogP: -0.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618122  Sterimol/B1: 2.48756  Sterimol/B2: 3.482  Sterimol/B3: 4.73133
  Sterimol/B4: 5.16723  Sterimol/L: 12.7522 
 
 Surface and Volume Properties
  Accessible surface: 430.254  Positive charged surface: 249.956  Negative charged surface: 180.299  Volume: 211
  Hydrophobic surface: 244.817  Hydrophilic surface: 185.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.