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PUBCHEM-ZINC06088008

 MMsINC code: MMs03533953
Type: Neutral
Formula: C6H4IN3O
SMILES:   Ic1c2nc[nH]c2c(O)nc1
InChI:   InChI=1/C6H4IN3O/c7-3-1-8-6(11)5-4(3)9-2-10-5/h1-2H,(H,8,11)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.022 g/mol  logS: -1.48727  SlogP: 1.2681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104981  Sterimol/B1: 2.19979  Sterimol/B2: 2.56661  Sterimol/B3: 4.25561
  Sterimol/B4: 5.35962  Sterimol/L: 9.35426 
 
 Surface and Volume Properties
  Accessible surface: 335.539  Positive charged surface: 181.375  Negative charged surface: 154.164  Volume: 148.125
  Hydrophobic surface: 211.541  Hydrophilic surface: 123.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.