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PUBCHEM-ZINC02858675

 MMsINC code: MMs02942791
Type: Neutral
Formula: C22H16Cl2N6O4
SMILES:   Clc1cc(ccc1Cl)-c1oc2c(n1)cc(NC(=O)Cn1c3N(C)C(=O)N(C)C(=O)c3n
c1)cc2
InChI:   InChI=1/C22H16Cl2N6O4/c1-28-20-18(21(32)29(2)22(28)33)25-10-30(20)9-17(31)26-12-4-6-16-15(8-12)27-19(34-16)11-3-5-13(23)14(24)7-11/h3-8,10H,9H2,1-2H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.314 g/mol  logS: -7.46901  SlogP: 4.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050169  Sterimol/B1: 2.15743  Sterimol/B2: 6.09129  Sterimol/B3: 6.1606
  Sterimol/B4: 6.86445  Sterimol/L: 18.6838 
 
 Surface and Volume Properties
  Accessible surface: 731.604  Positive charged surface: 404.414  Negative charged surface: 327.19  Volume: 411.25
  Hydrophobic surface: 561.177  Hydrophilic surface: 170.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.