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PUBCHEM-ZINC01090972

 MMsINC code: MMs02767783
Type: Neutral
Formula: C22H15Cl2N3O
SMILES:   Clc1cc(Cl)cc(\C=N\c2n(nc(c2)-c2ccccc2)-c2ccccc2)c1O
InChI:   InChI=1/C22H15Cl2N3O/c23-17-11-16(22(28)19(24)12-17)14-25-21-13-20(15-7-3-1-4-8-15)26-27(21)18-9-5-2-6-10-18/h1-14,28H/b25-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.288 g/mol  logS: -7.2766  SlogP: 6.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132301  Sterimol/B1: 2.70751  Sterimol/B2: 2.82035  Sterimol/B3: 5.35491
  Sterimol/B4: 9.10215  Sterimol/L: 17.3202 
 
 Surface and Volume Properties
  Accessible surface: 661.825  Positive charged surface: 281.949  Negative charged surface: 379.876  Volume: 367.5
  Hydrophobic surface: 616.115  Hydrophilic surface: 45.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.