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PUBCHEM-ZINC06119115

 MMsINC code: MMs03548089
Type: Neutral
Formula: C6H6IN3O
SMILES:   Ic1nccc(c1)C(=O)NN
InChI:   InChI=1/C6H6IN3O/c7-5-3-4(1-2-9-5)6(11)10-8/h1-3H,8H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.038 g/mol  logS: -1.66157  SlogP: 0.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.005171  Sterimol/B1: 2.25206  Sterimol/B2: 2.46394  Sterimol/B3: 2.52559
  Sterimol/B4: 6.94945  Sterimol/L: 10.5094 
 
 Surface and Volume Properties
  Accessible surface: 355.462  Positive charged surface: 164.446  Negative charged surface: 191.016  Volume: 159.625
  Hydrophobic surface: 209.281  Hydrophilic surface: 146.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.