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PUBCHEM-ZINC04258587

 MMsINC code: MMs03107900
Type: Neutral
Formula: C20H17ClN4O3
SMILES:   Clc1nc2c(cc1\C=N\NC(=O)C(=O)Nc1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C20H17ClN4O3/c1-2-28-16-9-7-15(8-10-16)23-19(26)20(27)25-22-12-14-11-13-5-3-4-6-17(13)24-18(14)21/h3-12H,2H2,1H3,(H,23,26)(H,25,27)/b22-12+

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Potential Energy
Epot(MMFF94)=136.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.834 g/mol  logS: -5.77836  SlogP: 3.3757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0053003  Sterimol/B1: 2.65843  Sterimol/B2: 3.01184  Sterimol/B3: 3.34787
  Sterimol/B4: 4.95102  Sterimol/L: 24.3937 
 
 Surface and Volume Properties
  Accessible surface: 678.925  Positive charged surface: 386.993  Negative charged surface: 285.969  Volume: 356.375
  Hydrophobic surface: 494.998  Hydrophilic surface: 183.927
 
 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.