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PUBCHEM-ZINC02553728

 MMsINC code: MMs02900239
Type: Neutral
Formula: C25H20ClN5O3
SMILES:   Clc1ccccc1NC(=O)C(=O)N\N=C\c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C25H20ClN5O3/c1-34-20-13-11-17(12-14-20)23-18(16-31(30-23)19-7-3-2-4-8-19)15-27-29-25(33)24(32)28-22-10-6-5-9-21(22)26/h2-16H,1H3,(H,28,32)(H,29,33)/b27-15+

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Potential Energy
Epot(MMFF94)=166.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.92 g/mol  logS: -7.10044  SlogP: 4.2901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168974  Sterimol/B1: 2.36489  Sterimol/B2: 2.51177  Sterimol/B3: 4.51665
  Sterimol/B4: 9.76478  Sterimol/L: 22.299 
 
 Surface and Volume Properties
  Accessible surface: 759.724  Positive charged surface: 411.573  Negative charged surface: 348.152  Volume: 431.5
  Hydrophobic surface: 629.259  Hydrophilic surface: 130.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.