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PUBCHEM-ZINC06196336

 MMsINC code: MMs03600996
Type: Neutral
Formula: C18H12ClN3O5
SMILES:   Clc1ccc(\N=C\C=2C(=O)NC(=O)N(C=2O)c2ccccc2)cc1C(O)=O
InChI:   InChI=1/C18H12ClN3O5/c19-14-7-6-10(8-12(14)17(25)26)20-9-13-15(23)21-18(27)22(16(13)24)11-4-2-1-3-5-11/h1-9,24H,(H,25,26)(H,21,23,27)/b20-9+

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Potential Energy
Epot(MMFF94)=77.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.763 g/mol  logS: -4.75867  SlogP: 3.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542235  Sterimol/B1: 3.43137  Sterimol/B2: 3.52261  Sterimol/B3: 4.10882
  Sterimol/B4: 5.91587  Sterimol/L: 18.2538 
 
 Surface and Volume Properties
  Accessible surface: 609.456  Positive charged surface: 319.679  Negative charged surface: 289.777  Volume: 320.75
  Hydrophobic surface: 365.608  Hydrophilic surface: 243.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03600997
PUBCHEM-ZINC06196336