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NCID-ZINC04558890

 MMsINC code: MMs02391355
Type: Neutral
Formula: C7H5I2NO3
SMILES:   Ic1c(N)c(I)cc(C(O)=O)c1O
InChI:   InChI=1/C7H5I2NO3/c8-3-1-2(7(12)13)6(11)4(9)5(3)10/h1,11H,10H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=58.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.929 g/mol  logS: -2.69625  SlogP: 1.8818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00621202  Sterimol/B1: 2.47817  Sterimol/B2: 2.54223  Sterimol/B3: 4.22116
  Sterimol/B4: 6.52069  Sterimol/L: 10.5453 
 
 Surface and Volume Properties
  Accessible surface: 389.509  Positive charged surface: 137.032  Negative charged surface: 252.477  Volume: 194.75
  Hydrophobic surface: 231.838  Hydrophilic surface: 157.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02391356
NCID-ZINC04558890