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PUBCHEM-ZINC06196336

 MMsINC code: MMs03600997
Type: Ionized
Formula: C18H11ClN3O5-
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)/p-1/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.755 g/mol  logS: -5.01912  SlogP: 1.9318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781957  Sterimol/B1: 2.68526  Sterimol/B2: 4.30881  Sterimol/B3: 4.51418
  Sterimol/B4: 7.7292  Sterimol/L: 17.7195 
 
 Surface and Volume Properties
  Accessible surface: 601.041  Positive charged surface: 275.393  Negative charged surface: 325.648  Volume: 320
  Hydrophobic surface: 374.463  Hydrophilic surface: 226.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03600996
PUBCHEM-ZINC06196336