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MAYBRIDGE-ZINC01047502

 MMsINC code: MMs02157025
Type: Neutral
Formula: C18H13Cl2N3O3
SMILES:   Clc1ccccc1C(=O)NNC(=O)c1c(onc1C)-c1ccc(Cl)cc1
InChI:   InChI=1/C18H13Cl2N3O3/c1-10-15(16(26-23-10)11-6-8-12(19)9-7-11)18(25)22-21-17(24)13-4-2-3-5-14(13)20/h2-9H,1H3,(H,21,24)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.226 g/mol  logS: -6.4069  SlogP: 4.03162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770004  Sterimol/B1: 2.25904  Sterimol/B2: 3.71259  Sterimol/B3: 5.25492
  Sterimol/B4: 11.4741  Sterimol/L: 15.6489 
 
 Surface and Volume Properties
  Accessible surface: 622.325  Positive charged surface: 251.5  Negative charged surface: 370.825  Volume: 328.75
  Hydrophobic surface: 523.637  Hydrophilic surface: 98.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.