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ASINEX-ZINC00845965

 MMsINC code: MMs00190019
Type: Neutral
Formula: C21H13IN2O
SMILES:   Ic1cc2c(c3c(c4[nH]c(nc24)-c2ccc(O)cc2)cccc3)cc1
InChI:   InChI=1/C21H13IN2O/c22-13-7-10-16-15-3-1-2-4-17(15)19-20(18(16)11-13)24-21(23-19)12-5-8-14(25)9-6-12/h1-11,25H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.252 g/mol  logS: -8.87557  SlogP: 5.8465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00120084  Sterimol/B1: 2.33575  Sterimol/B2: 2.38025  Sterimol/B3: 3.25948
  Sterimol/B4: 10.7751  Sterimol/L: 15.586 
 
 Surface and Volume Properties
  Accessible surface: 590.09  Positive charged surface: 250.586  Negative charged surface: 317.362  Volume: 330.875
  Hydrophobic surface: 516.826  Hydrophilic surface: 73.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.