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IBS-ZINC05342359

 MMsINC code: MMs01940249
Type: Neutral
Formula: C18H16ClN3O4
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)Nc2ccc(OC)cc2OC)c(O)cc1
InChI:   InChI=1/C18H16ClN3O4/c1-25-11-4-5-13(17(8-11)26-2)20-18(24)15-9-14(21-22-15)12-7-10(19)3-6-16(12)23/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.796 g/mol  logS: -4.81211  SlogP: 3.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012825  Sterimol/B1: 2.61289  Sterimol/B2: 2.90294  Sterimol/B3: 3.33429
  Sterimol/B4: 8.2616  Sterimol/L: 19.31 
 
 Surface and Volume Properties
  Accessible surface: 624.465  Positive charged surface: 383.111  Negative charged surface: 241.354  Volume: 327.625
  Hydrophobic surface: 473.259  Hydrophilic surface: 151.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.