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CHEMBLOCK-ZINC02327078

 MMsINC code: MMs00531187
Type: Neutral
Formula: C20H13ClN4O
SMILES:   Clc1cc(NC(=O)C2=Cn3c(nc4c3cccc4)C(C#N)=C2C)ccc1
InChI:   InChI=1/C20H13ClN4O/c1-12-15(10-22)19-24-17-7-2-3-8-18(17)25(19)11-16(12)20(26)23-14-6-4-5-13(21)9-14/h2-9,11H,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.804 g/mol  logS: -5.88887  SlogP: 4.47998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00802727  Sterimol/B1: 2.38699  Sterimol/B2: 2.92628  Sterimol/B3: 3.40313
  Sterimol/B4: 8.77637  Sterimol/L: 16.9707 
 
 Surface and Volume Properties
  Accessible surface: 593.177  Positive charged surface: 272.216  Negative charged surface: 320.961  Volume: 323
  Hydrophobic surface: 477.23  Hydrophilic surface: 115.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.