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ACDBLOCKS-ZINC04237622

 MMsINC code: MMs00002521
Type: Neutral
Formula: C9H6Cl3N3
SMILES:   Clc1c(ccc(Cl)c1Cl)-c1n[nH]c(N)c1
InChI:   InChI=1/C9H6Cl3N3/c10-5-2-1-4(8(11)9(5)12)6-3-7(13)15-14-6/h1-3H,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.527 g/mol  logS: -4.45111  SlogP: 3.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000501877  Sterimol/B1: 2.097  Sterimol/B2: 2.18816  Sterimol/B3: 2.71677
  Sterimol/B4: 6.04722  Sterimol/L: 13.5216 
 
 Surface and Volume Properties
  Accessible surface: 412.881  Positive charged surface: 163.484  Negative charged surface: 249.397  Volume: 203.375
  Hydrophobic surface: 296.526  Hydrophilic surface: 116.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.