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PUBCHEM-ZINC03676751

 MMsINC code: MMs03038942
Type: Neutral
Formula: C12H14IN3O2
SMILES:   Ic1c([nH]nc1N)-c1cc(OC)c(cc1OC)C
InChI:   InChI=1/C12H14IN3O2/c1-6-4-9(18-3)7(5-8(6)17-2)11-10(13)12(14)16-15-11/h4-5H,1-3H3,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.167 g/mol  logS: -3.50099  SlogP: 2.58912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849692  Sterimol/B1: 3.71783  Sterimol/B2: 4.47759  Sterimol/B3: 4.75857
  Sterimol/B4: 6.18877  Sterimol/L: 13.0747 
 
 Surface and Volume Properties
  Accessible surface: 492.01  Positive charged surface: 334.002  Negative charged surface: 158.007  Volume: 258.25
  Hydrophobic surface: 356.76  Hydrophilic surface: 135.25
 
 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.