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APOLLO-ZINC02148344

MMsINC code: MMs00050483

Type: Neutral
Formula: C19H17Cl4N3O3
SMILES:   Clc1cc(Cl)ccc1Oc1ccccc1NC(=O)\N=C(\N1CCOCC1)/C(Cl)Cl
InChI:   InChI=1/C19H17Cl4N3O3/c20-12-5-6-15(13(21)11-12)29-16-4-2-1-3-14(16)24-19(27)25-18(17(22)23)26-7-9-28-10-8-26/h1-6,11,17H,7-10H2,(H,24,27)/b25-18+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=181.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.175 g/mol  logS: -6.75834  SlogP: 6.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129972  Sterimol/B1: 2.50522  Sterimol/B2: 4.56006  Sterimol/B3: 4.90627
  Sterimol/B4: 10.2413  Sterimol/L: 15.1789 
 
 Surface and Volume Properties
  Accessible surface: 674.588  Positive charged surface: 328.866  Negative charged surface: 345.721  Volume: 386
  Hydrophobic surface: 526.03  Hydrophilic surface: 148.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.