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ASINEX-ZINC00829630

 MMsINC code: MMs00184882
Type: Neutral
Formula: C17H12INO2
SMILES:   Ic1cc(ccc1)C=1OC(=O)/C(/N=1)=C\c1ccc(cc1)C
InChI:   InChI=1/C17H12INO2/c1-11-5-7-12(8-6-11)9-15-17(20)21-16(19-15)13-3-2-4-14(18)10-13/h2-10H,1H3/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.192 g/mol  logS: -6.52245  SlogP: 3.94412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157231  Sterimol/B1: 2.6738  Sterimol/B2: 3.00943  Sterimol/B3: 3.07591
  Sterimol/B4: 5.81227  Sterimol/L: 17.6397 
 
 Surface and Volume Properties
  Accessible surface: 552.224  Positive charged surface: 254.408  Negative charged surface: 297.815  Volume: 289.25
  Hydrophobic surface: 485.572  Hydrophilic surface: 66.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.