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ASINEX-ZINC00831682

 MMsINC code: MMs00185552
Type: Neutral
Formula: C23H16Cl2N4O
SMILES:   Clc1cc(Cl)ccc1OCc1nc2c(n1-c1[nH]nc(c1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H16Cl2N4O/c24-16-10-11-21(17(25)12-16)30-14-23-26-18-8-4-5-9-20(18)29(23)22-13-19(27-28-22)15-6-2-1-3-7-15/h1-13H,14H2,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.314 g/mol  logS: -7.78361  SlogP: 6.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848471  Sterimol/B1: 3.27871  Sterimol/B2: 4.29794  Sterimol/B3: 4.37296
  Sterimol/B4: 10.188  Sterimol/L: 16.0411 
 
 Surface and Volume Properties
  Accessible surface: 676.946  Positive charged surface: 295.447  Negative charged surface: 381.499  Volume: 388.375
  Hydrophobic surface: 590.361  Hydrophilic surface: 86.585
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.