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CHEMBLOCK-ZINC03115867

 MMsINC code: MMs00536767
Type: Ionized
Formula: C7H2IN2O6-
SMILES:   Ic1cc(C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C7H3IN2O6/c8-4-1-3(7(11)12)5(9(13)14)2-6(4)10(15)16/h1-2H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.005 g/mol  logS: -4.18671  SlogP: 0.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616738  Sterimol/B1: 2.88007  Sterimol/B2: 3.00509  Sterimol/B3: 3.51602
  Sterimol/B4: 5.98155  Sterimol/L: 10.4754 
 
 Surface and Volume Properties
  Accessible surface: 389.425  Positive charged surface: 56.7104  Negative charged surface: 332.715  Volume: 184.25
  Hydrophobic surface: 155.977  Hydrophilic surface: 233.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00536766
CHEMBLOCK-ZINC03115867