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IBS-ZINC05201044

 MMsINC code: MMs01928962
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc(NC(=O)c2[nH]nc(c2)-c2cc(ccc2O)C)ccc1C
InChI:   InChI=1/C18H16ClN3O2/c1-10-3-6-17(23)13(7-10)15-9-16(22-21-15)18(24)20-12-5-4-11(2)14(19)8-12/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)=80.9173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.34574  SlogP: 4.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116249  Sterimol/B1: 2.52391  Sterimol/B2: 2.9495  Sterimol/B3: 3.06083
  Sterimol/B4: 5.83378  Sterimol/L: 19.3004 
 
 Surface and Volume Properties
  Accessible surface: 589.97  Positive charged surface: 311.595  Negative charged surface: 278.375  Volume: 310.125
  Hydrophobic surface: 450.717  Hydrophilic surface: 139.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.