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IBS-ZINC05248774

 MMsINC code: MMs01934640
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccccc1C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccc(OCC)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-2-27-13-9-7-12(8-10-13)19-18-17(14-5-3-4-6-16(14)22)15(11-23)20(24)28-21(18)26-25-19/h3-10,17H,2,24H2,1H3,(H,25,26)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -6.54181  SlogP: 4.34698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135982  Sterimol/B1: 4.33346  Sterimol/B2: 4.98035  Sterimol/B3: 5.32952
  Sterimol/B4: 5.47674  Sterimol/L: 16.8467 
 
 Surface and Volume Properties
  Accessible surface: 607.904  Positive charged surface: 345.564  Negative charged surface: 262.34  Volume: 355
  Hydrophobic surface: 400.905  Hydrophilic surface: 206.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.