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NCID-ZINC05834835

 MMsINC code: MMs02504390
Type: Neutral
Formula: C7H4IN3O2+2
SMILES:   [I+2]1(OC(=O)c2c1cccc2)N=[N+]=[N-]
InChI:   InChI=1/C7H4IN3O2/c9-11-10-8-6-4-2-1-3-5(6)7(12)13-8/h1-4H/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.032 g/mol  logS: -3.03617  SlogP: 1.7876  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.60935e-07  Sterimol/B1: 2.35648  Sterimol/B2: 2.35952  Sterimol/B3: 3.94566
  Sterimol/B4: 4.92334  Sterimol/L: 12.9571 
 
 Surface and Volume Properties
  Accessible surface: 369.985  Positive charged surface: 158.641  Negative charged surface: 211.344  Volume: 164.5
  Hydrophobic surface: 223.728  Hydrophilic surface: 146.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.