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ASINEX-ZINC00829631

 MMsINC code: MMs00184883
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)=82.6929 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: 0.0040449  Sterimol/B1: 2.5214  Sterimol/B2: 2.55494  Sterimol/B3: 4.41056
  Sterimol/B4: 8.30126  Sterimol/L: 15.1757 
 
 Surface and Volume Properties
  Accessible surface: 545.443  Positive charged surface: 232.307  Negative charged surface: 313.136  Volume: 289.125
  Hydrophobic surface: 466.009  Hydrophilic surface: 79.434
 
 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.