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MAYBRIDGE-ZINC04394665

 MMsINC code: MMs02174702
Type: Neutral
Formula: C19H10Cl3N3O
SMILES:   Clc1cc(Cl)ccc1-c1nocc1-c1nc(ncc1)-c1ccc(Cl)cc1
InChI:   InChI=1/C19H10Cl3N3O/c20-12-3-1-11(2-4-12)19-23-8-7-17(24-19)15-10-26-25-18(15)14-6-5-13(21)9-16(14)22/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.668 g/mol  logS: -8.61298  SlogP: 6.4258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17666  Sterimol/B1: 4.10704  Sterimol/B2: 4.45834  Sterimol/B3: 4.91718
  Sterimol/B4: 7.75338  Sterimol/L: 14.1035 
 
 Surface and Volume Properties
  Accessible surface: 586.72  Positive charged surface: 213.181  Negative charged surface: 370.32  Volume: 336.375
  Hydrophobic surface: 551.72  Hydrophilic surface: 35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.