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IBS-ZINC05340967

 MMsINC code: MMs01939941
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)NCc2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C18H16ClN3O3/c1-25-13-5-2-11(3-6-13)10-20-18(24)16-9-15(21-22-16)14-8-12(19)4-7-17(14)23/h2-9,23H,10H2,1H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -4.70577  SlogP: 3.6407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287361  Sterimol/B1: 2.72785  Sterimol/B2: 2.97274  Sterimol/B3: 4.52574
  Sterimol/B4: 6.16117  Sterimol/L: 20.108 
 
 Surface and Volume Properties
  Accessible surface: 617.932  Positive charged surface: 352.548  Negative charged surface: 265.385  Volume: 320.375
  Hydrophobic surface: 460.705  Hydrophilic surface: 157.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.