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ASINEX-ZINC01188565

 MMsINC code: MMs00230454
Type: Neutral
Formula: C23H17ClN4O2
SMILES:   Clc1ccc(NC(=O)c2cnn(c2NC(=O)c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C23H17ClN4O2/c24-17-11-13-18(14-12-17)26-23(30)20-15-25-28(19-9-5-2-6-10-19)21(20)27-22(29)16-7-3-1-4-8-16/h1-15H,(H,26,30)(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.868 g/mol  logS: -6.52432  SlogP: 5.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379109  Sterimol/B1: 2.4942  Sterimol/B2: 2.96642  Sterimol/B3: 3.2306
  Sterimol/B4: 9.99145  Sterimol/L: 18.1147 
 
 Surface and Volume Properties
  Accessible surface: 666.249  Positive charged surface: 333.376  Negative charged surface: 332.873  Volume: 379.5
  Hydrophobic surface: 599.372  Hydrophilic surface: 66.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.