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SIAL-ZINC04529934

 MMsINC code: MMs03917290
Type: Neutral
Formula: C6H4Cl3N3
SMILES:   ClC(Cl)(Cl)\C=N/c1ncccn1
InChI:   InChI=1/C6H4Cl3N3/c7-6(8,9)4-12-5-10-2-1-3-11-5/h1-4H/b12-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.478 g/mol  logS: -3.45408  SlogP: 2.969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166051  Sterimol/B1: 3.26666  Sterimol/B2: 3.62455  Sterimol/B3: 3.62981
  Sterimol/B4: 3.70222  Sterimol/L: 10.7563 
 
 Surface and Volume Properties
  Accessible surface: 344.042  Positive charged surface: 147.779  Negative charged surface: 196.263  Volume: 166.375
  Hydrophobic surface: 138.761  Hydrophilic surface: 205.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.