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PUBCHEM-ZINC06092003

 MMsINC code: MMs03538090
Type: Neutral
Formula: C10H4Cl5N3O2
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)

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Potential Energy
Epot(MMFF94)=86.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.426 g/mol  logS: -5.18419  SlogP: 4.4105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102216  Sterimol/B1: 2.12754  Sterimol/B2: 4.63462  Sterimol/B3: 4.90362
  Sterimol/B4: 5.1165  Sterimol/L: 14.5512 
 
 Surface and Volume Properties
  Accessible surface: 493.366  Positive charged surface: 113.893  Negative charged surface: 379.473  Volume: 260.75
  Hydrophobic surface: 213.029  Hydrophilic surface: 280.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03538091
PUBCHEM-ZINC06092003