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KEYORGANICS-ZINC01383368

 MMsINC code: MMs02094644
Type: Tautomer
Formula: C12H7Cl2N3
SMILES:   Clc1cc2nc([nH]c2cc1)-c1ccc(Cl)nc1
InChI:   InChI=1/C12H7Cl2N3/c13-8-2-3-9-10(5-8)17-12(16-9)7-1-4-11(14)15-6-7/h1-6H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.115 g/mol  logS: -5.01194  SlogP: 3.9317  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.55461e-07  Sterimol/B1: 2.09927  Sterimol/B2: 2.09948  Sterimol/B3: 3.31375
  Sterimol/B4: 4.59794  Sterimol/L: 15.9342 
 
 Surface and Volume Properties
  Accessible surface: 448.193  Positive charged surface: 186.803  Negative charged surface: 261.39  Volume: 223.625
  Hydrophobic surface: 390.96  Hydrophilic surface: 57.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02094643
KEYORGANICS-ZINC01383368