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CHEMBLOCK-ZINC01432233

 MMsINC code: MMs00524331
Type: Neutral
Formula: C13H8ClIN2
SMILES:   IC=1C=Cc2nc(cn2C=1)-c1ccc(Cl)cc1
InChI:   InChI=1/C13H8ClIN2/c14-10-3-1-9(2-4-10)12-8-17-7-11(15)5-6-13(17)16-12/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.578 g/mol  logS: -5.61901  SlogP: 4.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.36435e-07  Sterimol/B1: 2.35649  Sterimol/B2: 2.35951  Sterimol/B3: 2.86018
  Sterimol/B4: 5.13612  Sterimol/L: 16.6815 
 
 Surface and Volume Properties
  Accessible surface: 474.792  Positive charged surface: 163.883  Negative charged surface: 310.909  Volume: 244.75
  Hydrophobic surface: 446.807  Hydrophilic surface: 27.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00524332
CHEMBLOCK-ZINC01432233