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ACROSORGANICS-ZINC01668820

 MMsINC code: MMs00010474
Type: Neutral
Formula: C6H3IN2O4
SMILES:   Ic1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C6H3IN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0681 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: 2.53458e-07  Sterimol/B1: 2.35702  Sterimol/B2: 2.35898  Sterimol/B3: 3.07697
  Sterimol/B4: 7.21842  Sterimol/L: 10.6882 
 
 Surface and Volume Properties
  Accessible surface: 362.791  Positive charged surface: 65.8159  Negative charged surface: 296.975  Volume: 159.375
  Hydrophobic surface: 196.792  Hydrophilic surface: 165.999
 
 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.