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PUBCHEM-ZINC02057772

MMsINC code: MMs02867324

Type: Neutral
Formula: C21H14ClN3O3
SMILES:   Clc1ccccc1C(Oc1ccc(cc1)C(=O)Nc1[nH]c2c(n1)cccc2)=O
InChI:   InChI=1/C21H14ClN3O3/c22-16-6-2-1-5-15(16)20(27)28-14-11-9-13(10-12-14)19(26)25-21-23-17-7-3-4-8-18(17)24-21/h1-12H,(H2,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.814 g/mol  logS: -7.22466  SlogP: 4.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223982  Sterimol/B1: 2.33944  Sterimol/B2: 3.28832  Sterimol/B3: 4.65195
  Sterimol/B4: 5.54869  Sterimol/L: 22.1333 
 
 Surface and Volume Properties
  Accessible surface: 649.069  Positive charged surface: 325.913  Negative charged surface: 323.156  Volume: 348.375
  Hydrophobic surface: 528.176  Hydrophilic surface: 120.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.