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PUBCHEM-ZINC06392518

 MMsINC code: MMs03703694
Type: Neutral
Formula: C20H15ClN4O3
SMILES:   Clc1ccc(cc1)C(ONc1ccc(N=NC(=O)c2ccccc2N)cc1)=O
InChI:   InChI=1/C20H15ClN4O3/c21-14-7-5-13(6-8-14)20(27)28-25-16-11-9-15(10-12-16)23-24-19(26)17-3-1-2-4-18(17)22/h1-12,25H,22H2/b24-23+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.818 g/mol  logS: -5.96708  SlogP: 5.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000330958  Sterimol/B1: 2.10565  Sterimol/B2: 2.31981  Sterimol/B3: 3.22676
  Sterimol/B4: 8.43894  Sterimol/L: 20.3257 
 
 Surface and Volume Properties
  Accessible surface: 661.602  Positive charged surface: 310.391  Negative charged surface: 351.211  Volume: 348.625
  Hydrophobic surface: 518.695  Hydrophilic surface: 142.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.