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ALFAAESAR-ZINC00157247

 MMsINC code: MMs00020310
Type: Tautomer
Formula: C7H4ClFN2
SMILES:   Clc1cc2[nH]cnc2cc1F
InChI:   InChI=1/C7H4ClFN2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.574 g/mol  logS: -2.83385  SlogP: 2.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.08758e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09872  Sterimol/B3: 2.56142
  Sterimol/B4: 5.33769  Sterimol/L: 10.4231 
 
 Surface and Volume Properties
  Accessible surface: 316.037  Positive charged surface: 152.782  Negative charged surface: 163.255  Volume: 136.875
  Hydrophobic surface: 261.189  Hydrophilic surface: 54.848
 
 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:


MMs00020309
ALFAAESAR-ZINC00157247