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PUBCHEM-ZINC05111943

 MMsINC code: MMs03200739
Type: Neutral
Formula: C15H13IN2O3
SMILES:   Ic1ccc(cc1)C(O\N=C(\N)/c1ccc(OC)cc1)=O
InChI:   InChI=1/C15H13IN2O3/c1-20-13-8-4-10(5-9-13)14(17)18-21-15(19)11-2-6-12(16)7-3-11/h2-9H,1H3,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.184 g/mol  logS: -4.97013  SlogP: 2.7771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00226377  Sterimol/B1: 2.37484  Sterimol/B2: 2.37526  Sterimol/B3: 2.72317
  Sterimol/B4: 5.80417  Sterimol/L: 19.9836 
 
 Surface and Volume Properties
  Accessible surface: 568.067  Positive charged surface: 280.26  Negative charged surface: 287.807  Volume: 290.125
  Hydrophobic surface: 455.424  Hydrophilic surface: 112.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.