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ASINEX-ZINC05002771

 MMsINC code: MMs00432243
Type: Neutral
Formula: C11H9Cl6N3+2
SMILES:   ClC(Cl)(Cl)C1=[NH+]C([NH+]=C(N1)c1ccccc1)C(Cl)(Cl)Cl
InChI:   InChI=1/C11H7Cl6N3/c12-10(13,14)8-18-7(6-4-2-1-3-5-6)19-9(20-8)11(15,16)17/h1-5,8H,(H,18,19,20)/p+2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.932 g/mol  logS: -6.90417  SlogP: 1.5024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963873  Sterimol/B1: 3.40878  Sterimol/B2: 4.21391  Sterimol/B3: 5.87652
  Sterimol/B4: 5.90094  Sterimol/L: 13.3076 
 
 Surface and Volume Properties
  Accessible surface: 524.697  Positive charged surface: 131.174  Negative charged surface: 393.524  Volume: 290.75
  Hydrophobic surface: 191.324  Hydrophilic surface: 333.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs00432244
ASINEX-ZINC05002771