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PUBCHEM-ZINC06092003

 MMsINC code: MMs03538091
Type: Ionized
Formula: C10H3Cl5N3O2-
SMILES:   Clc1cc(Cl)ccc1-n1nc(nc1C(Cl)(Cl)Cl)C(=O)[O-]
InChI:   InChI=1/C10H4Cl5N3O2/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20/h1-3H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.418 g/mol  logS: -5.44464  SlogP: 3.0758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132858  Sterimol/B1: 2.17507  Sterimol/B2: 4.90957  Sterimol/B3: 4.95495
  Sterimol/B4: 5.22761  Sterimol/L: 14.0328 
 
 Surface and Volume Properties
  Accessible surface: 492.31  Positive charged surface: 87.7977  Negative charged surface: 404.513  Volume: 259.375
  Hydrophobic surface: 217.299  Hydrophilic surface: 275.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03538090
PUBCHEM-ZINC06092003