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NCID-ZINC04896162

 MMsINC code: MMs02413269
Type: Neutral
Formula: C13H8I2N2O4
SMILES:   Ic1cc([N+](=O)[O-])c(cc1)Cc1ccc(I)cc1[N+](=O)[O-]
InChI:   InChI=1/C13H8I2N2O4/c14-10-3-1-8(12(6-10)16(18)19)5-9-2-4-11(15)7-13(9)17(20)21/h1-4,6-7H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.025 g/mol  logS: -6.75131  SlogP: 4.30297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200167  Sterimol/B1: 3.35309  Sterimol/B2: 3.56577  Sterimol/B3: 5.41957
  Sterimol/B4: 6.74959  Sterimol/L: 14.9111 
 
 Surface and Volume Properties
  Accessible surface: 523.061  Positive charged surface: 121.244  Negative charged surface: 401.817  Volume: 285.75
  Hydrophobic surface: 393.588  Hydrophilic surface: 129.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.