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NCID-ZINC01723980

 MMsINC code: MMs02348061
Type: Neutral
Formula: C6H3Cl3N3+
SMILES:   ClC=1N=C(Cl)n2cc(Cl)[nH+]c2C=1
InChI:   InChI=1/C6H2Cl3N3/c7-3-1-5-10-4(8)2-12(5)6(9)11-3/h1-2H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.47 g/mol  logS: -3.55442  SlogP: 2.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85786e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09749  Sterimol/B3: 2.54735
  Sterimol/B4: 6.44254  Sterimol/L: 11.8714 
 
 Surface and Volume Properties
  Accessible surface: 357.16  Positive charged surface: 112.66  Negative charged surface: 244.501  Volume: 161
  Hydrophobic surface: 193.288  Hydrophilic surface: 163.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02348062
NCID-ZINC01723980