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IBS-ZINC02206729

MMsINC code: MMs01802719

Type: Neutral
Formula: C19H15IN2O5
SMILES:   Ic1cc2c([nH]c(C(O)=O)c2CCNC(=O)c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C19H15IN2O5/c20-10-5-6-15-14(9-10)11(16(22-15)19(26)27)7-8-21-17(23)12-3-1-2-4-13(12)18(24)25/h1-6,9,22H,7-8H2,(H,21,23)(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.242 g/mol  logS: -4.73352  SlogP: 3.14137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455919  Sterimol/B1: 2.92835  Sterimol/B2: 4.40473  Sterimol/B3: 4.60822
  Sterimol/B4: 8.60813  Sterimol/L: 16.8347 
 
 Surface and Volume Properties
  Accessible surface: 642.669  Positive charged surface: 315.664  Negative charged surface: 321.873  Volume: 348.5
  Hydrophobic surface: 411.855  Hydrophilic surface: 230.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs01802720
IBS-ZINC02206729