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ASINEX-ZINC00829654

 MMsINC code: MMs00184892
Type: Neutral
Formula: C19H14INO2
SMILES:   Ic1ccc(cc1)C=1OC(=O)/C(/N=1)=C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C19H14INO2/c1-13(11-14-5-3-2-4-6-14)12-17-19(22)23-18(21-17)15-7-9-16(20)10-8-15/h2-12H,1H3/b13-11-,17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.23 g/mol  logS: -7.1982  SlogP: 4.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618802  Sterimol/B1: 1.969  Sterimol/B2: 2.9938  Sterimol/B3: 3.88822
  Sterimol/B4: 8.84992  Sterimol/L: 17.5839 
 
 Surface and Volume Properties
  Accessible surface: 586.247  Positive charged surface: 271.789  Negative charged surface: 314.458  Volume: 317.875
  Hydrophobic surface: 525.106  Hydrophilic surface: 61.141
 
 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.