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ALFAAESAR-ZINC02555787

 MMsINC code: MMs00023589
Type: Neutral
Formula: C6H3BrClNO
SMILES:   Brc1cc(cnc1)C(Cl)=O
InChI:   InChI=1/C6H3BrClNO/c7-5-1-4(6(8)10)2-9-3-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.453 g/mol  logS: -2.34328  SlogP: 2.2231  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.32002e-07  Sterimol/B1: 2.16577  Sterimol/B2: 2.16623  Sterimol/B3: 3.20112
  Sterimol/B4: 4.66302  Sterimol/L: 9.80408 
 
 Surface and Volume Properties
  Accessible surface: 331.282  Positive charged surface: 113.374  Negative charged surface: 217.908  Volume: 149.375
  Hydrophobic surface: 203.73  Hydrophilic surface: 127.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.