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ALFAAESAR-ZINC01706153

 MMsINC code: MMs00022011
Type: Neutral
Formula: C6H3IN2O4
SMILES:   Ic1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.004 g/mol  logS: -3.95686  SlogP: 2.1076  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.48848e-07  Sterimol/B1: 2.35759  Sterimol/B2: 2.35841  Sterimol/B3: 3.13033
  Sterimol/B4: 5.49632  Sterimol/L: 10.9338 
 
 Surface and Volume Properties
  Accessible surface: 353.059  Positive charged surface: 76.9377  Negative charged surface: 276.122  Volume: 158.125
  Hydrophobic surface: 202.642  Hydrophilic surface: 150.417
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.