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PUBCHEM-ZINC05647281

 MMsINC code: MMs03334156
Type: Neutral
Formula: C19H14ClN3O5
SMILES:   Clc1ccc(\N=C\C=2C(=O)NC(=O)N(C=2O)c2ccc(cc2)C)cc1C(O)=O
InChI:   InChI=1/C19H14ClN3O5/c1-10-2-5-12(6-3-10)23-17(25)14(16(24)22-19(23)28)9-21-11-4-7-15(20)13(8-11)18(26)27/h2-9,25H,1H3,(H,26,27)(H,22,24,28)/b21-9+

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Potential Energy
Epot(MMFF94)=79.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.79 g/mol  logS: -5.23259  SlogP: 3.57492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485149  Sterimol/B1: 3.23697  Sterimol/B2: 3.31977  Sterimol/B3: 4.28119
  Sterimol/B4: 6.45513  Sterimol/L: 19.4687 
 
 Surface and Volume Properties
  Accessible surface: 627.616  Positive charged surface: 341.261  Negative charged surface: 286.355  Volume: 336.625
  Hydrophobic surface: 387.652  Hydrophilic surface: 239.964
 
 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


MMs03334157
PUBCHEM-ZINC05647281