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NCID-ZINC00392781

 MMsINC code: MMs02214819
Type: Tautomer
Formula: C8H7ClN2
SMILES:   Clc1cc2nc[nH]c2cc1C
InChI:   InChI=1/C8H7ClN2/c1-5-2-7-8(3-6(5)9)11-4-10-7/h2-4H,1H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.611 g/mol  logS: -2.69934  SlogP: 2.52472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166972  Sterimol/B1: 2.10178  Sterimol/B2: 2.51209  Sterimol/B3: 2.83164
  Sterimol/B4: 5.043  Sterimol/L: 10.6421 
 
 Surface and Volume Properties
  Accessible surface: 334.305  Positive charged surface: 185.659  Negative charged surface: 148.647  Volume: 149.375
  Hydrophobic surface: 279.747  Hydrophilic surface: 54.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02214818
NCID-ZINC00392781