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PUBCHEM-ZINC06045434

 MMsINC code: MMs03511948
Type: Neutral
Formula: C22H17ClN4O2
SMILES:   Clc1ccccc1Cn1c2c(cccc2)c(N=NC(=O)c2ccc(N)cc2)c1O
InChI:   InChI=1/C22H17ClN4O2/c23-18-7-3-1-5-15(18)13-27-19-8-4-2-6-17(19)20(22(27)29)25-26-21(28)14-9-11-16(24)12-10-14/h1-12,29H,13,24H2/b26-25+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.857 g/mol  logS: -5.96532  SlogP: 5.8213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447722  Sterimol/B1: 2.75489  Sterimol/B2: 3.62356  Sterimol/B3: 4.70894
  Sterimol/B4: 8.70925  Sterimol/L: 17.3103 
 
 Surface and Volume Properties
  Accessible surface: 642.719  Positive charged surface: 327.876  Negative charged surface: 309.29  Volume: 367.25
  Hydrophobic surface: 513.321  Hydrophilic surface: 129.398
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.