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ENAMINE-ZINC04964565

 MMsINC code: MMs01570232
Type: Tautomer
Formula: C17H14ClN3O3
SMILES:   Clc1ccc(N\N=C\2/c3c(N(CC)C/2=O)cccc3)cc1C(O)=O
InChI:   InChI=1/C17H14ClN3O3/c1-2-21-14-6-4-3-5-11(14)15(16(21)22)20-19-10-7-8-13(18)12(9-10)17(23)24/h3-9,19H,2H2,1H3,(H,23,24)/b20-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.77 g/mol  logS: -4.58155  SlogP: 3.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145266  Sterimol/B1: 2.05885  Sterimol/B2: 2.36307  Sterimol/B3: 3.44108
  Sterimol/B4: 8.32382  Sterimol/L: 16.181 
 
 Surface and Volume Properties
  Accessible surface: 568.285  Positive charged surface: 307.044  Negative charged surface: 261.241  Volume: 302.75
  Hydrophobic surface: 404.282  Hydrophilic surface: 164.003
 
 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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MMs01570231
ENAMINE-ZINC04964565