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ASINEX-ZINC04561001

 MMsINC code: MMs00352528
Type: Neutral
Formula: C12H8IN3O4
SMILES:   Ic1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H8IN3O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.117 g/mol  logS: -5.57718  SlogP: 3.8512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147458  Sterimol/B1: 3.11974  Sterimol/B2: 3.29296  Sterimol/B3: 4.99518
  Sterimol/B4: 5.3474  Sterimol/L: 15.01 
 
 Surface and Volume Properties
  Accessible surface: 484.257  Positive charged surface: 149.517  Negative charged surface: 334.74  Volume: 249.875
  Hydrophobic surface: 321.415  Hydrophilic surface: 162.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.