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PUBCHEM-ZINC06072043

 MMsINC code: MMs03524910
Type: Neutral
Formula: C10H11IN2O4
SMILES:   IC1C2OC3=NC(=O)C(=CN3C2OC1CO)C
InChI:   InChI=1/C10H11IN2O4/c1-4-2-13-9-7(6(11)5(3-14)16-9)17-10(13)12-8(4)15/h2,5-7,9,14H,3H2,1H3/t5-,6-,7+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=39.8702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.112 g/mol  logS: -2.58116  SlogP: 0.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102642  Sterimol/B1: 3.35331  Sterimol/B2: 3.43129  Sterimol/B3: 3.56656
  Sterimol/B4: 5.84243  Sterimol/L: 13.1218 
 
 Surface and Volume Properties
  Accessible surface: 453.951  Positive charged surface: 238.746  Negative charged surface: 215.204  Volume: 226.375
  Hydrophobic surface: 295.991  Hydrophilic surface: 157.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.