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ASINEX-ZINC00849554

 MMsINC code: MMs00191724
Type: Neutral
Formula: C20H19ClN4O3
SMILES:   Clc1ccc(cc1)/C(=N\NC(OCC)=O)/c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C20H19ClN4O3/c1-3-28-20(27)23-22-18(14-9-11-15(21)12-10-14)17-13(2)24-25(19(17)26)16-7-5-4-6-8-16/h4-12,26H,3H2,1-2H3,(H,23,27)/b22-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.85 g/mol  logS: -5.39188  SlogP: 4.03822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1376  Sterimol/B1: 2.17538  Sterimol/B2: 3.5381  Sterimol/B3: 5.56753
  Sterimol/B4: 12.876  Sterimol/L: 16.176 
 
 Surface and Volume Properties
  Accessible surface: 687.895  Positive charged surface: 367.193  Negative charged surface: 320.702  Volume: 365.5
  Hydrophobic surface: 554.799  Hydrophilic surface: 133.096
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.