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ASINEX-ZINC00867896

 MMsINC code: MMs00200427
Type: Neutral
Formula: C22H18Cl2N6O
SMILES:   Clc1cc(Cl)ccc1-c1n[nH]c(c1)C(=O)N\N=C\c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C22H18Cl2N6O/c1-13-18(14(2)30(29-13)16-6-4-3-5-7-16)12-25-28-22(31)21-11-20(26-27-21)17-9-8-15(23)10-19(17)24/h3-12H,1-2H3,(H,26,27)(H,28,31)/b25-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.333 g/mol  logS: -6.77156  SlogP: 4.94994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00723111  Sterimol/B1: 2.30514  Sterimol/B2: 2.60437  Sterimol/B3: 3.06706
  Sterimol/B4: 7.62452  Sterimol/L: 25.1061 
 
 Surface and Volume Properties
  Accessible surface: 733.205  Positive charged surface: 348.539  Negative charged surface: 384.665  Volume: 401.375
  Hydrophobic surface: 590.487  Hydrophilic surface: 142.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.