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ENAMINE-ZINC02650098

 MMsINC code: MMs01274786
Type: Ionized
Formula: C12H8Cl3N2O2-
SMILES:   Clc1cc(Cl)ccc1Cn1nc(C)c(C(=O)[O-])c1Cl
InChI:   InChI=1/C12H9Cl3N2O2/c1-6-10(12(18)19)11(15)17(16-6)5-7-2-3-8(13)4-9(7)14/h2-4H,5H2,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.567 g/mol  logS: -4.5402  SlogP: 2.82992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157658  Sterimol/B1: 2.84429  Sterimol/B2: 3.83488  Sterimol/B3: 4.41403
  Sterimol/B4: 6.76  Sterimol/L: 13.2983 
 
 Surface and Volume Properties
  Accessible surface: 484.737  Positive charged surface: 171.785  Negative charged surface: 312.952  Volume: 251.875
  Hydrophobic surface: 387.459  Hydrophilic surface: 97.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs01274785
ENAMINE-ZINC02650098