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APOLLO-ZINC02456171

 MMsINC code: MMs00052238
Type: Ionized
Formula: C6H3BrNO2-
SMILES:   Brc1cccnc1C(=O)[O-]
InChI:   InChI=1/C6H4BrNO2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,(H,9,10)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.999 g/mol  logS: -1.5999  SlogP: 0.2076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556703  Sterimol/B1: 2.94562  Sterimol/B2: 2.9462  Sterimol/B3: 3.63922
  Sterimol/B4: 4.72028  Sterimol/L: 9.1873 
 
 Surface and Volume Properties
  Accessible surface: 314.499  Positive charged surface: 109.722  Negative charged surface: 204.777  Volume: 136.875
  Hydrophobic surface: 214.351  Hydrophilic surface: 100.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00052237
APOLLO-ZINC02456171