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IBS-ZINC05343440

 MMsINC code: MMs01940603
Type: Neutral
Formula: C17H13Cl2N3O2
SMILES:   Clc1cc(NC(=O)c2[nH]nc(c2)-c2cc(Cl)ccc2O)ccc1C
InChI:   InChI=1/C17H13Cl2N3O2/c1-9-2-4-11(7-13(9)19)20-17(24)15-8-14(21-22-15)12-6-10(18)3-5-16(12)23/h2-8,23H,1H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.216 g/mol  logS: -5.60611  SlogP: 4.64982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011555  Sterimol/B1: 2.6815  Sterimol/B2: 3.26475  Sterimol/B3: 4.68966
  Sterimol/B4: 4.76239  Sterimol/L: 18.7732 
 
 Surface and Volume Properties
  Accessible surface: 590.637  Positive charged surface: 271.084  Negative charged surface: 319.553  Volume: 309.375
  Hydrophobic surface: 450.78  Hydrophilic surface: 139.857
 
 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.