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KEYORGANICS-ZINC01400246

MMsINC code: MMs02106003

Type: Neutral
Formula: C19H12Cl3N3O
SMILES:   Clc1ccccc1-c1nc2ncccc2n1OCc1c(Cl)cccc1Cl
InChI:   InChI=1/C19H12Cl3N3O/c20-14-6-2-1-5-12(14)19-24-18-17(9-4-10-23-18)25(19)26-11-13-15(21)7-3-8-16(13)22/h1-10H,11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=131.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.684 g/mol  logS: -8.46672  SlogP: 5.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187209  Sterimol/B1: 2.10149  Sterimol/B2: 3.12589  Sterimol/B3: 3.61256
  Sterimol/B4: 9.19259  Sterimol/L: 14.6175 
 
 Surface and Volume Properties
  Accessible surface: 559.362  Positive charged surface: 251.732  Negative charged surface: 307.63  Volume: 335.75
  Hydrophobic surface: 511.575  Hydrophilic surface: 47.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.