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APOLLO-ZINC02243125

 MMsINC code: MMs00051101
Type: Neutral
Formula: C7H5BrFNO2
SMILES:   Brc1cc(F)cc([N+](=O)[O-])c1C
InChI:   InChI=1/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.024 g/mol  logS: -3.72095  SlogP: 2.80482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040783  Sterimol/B1: 2.36954  Sterimol/B2: 2.50271  Sterimol/B3: 4.38859
  Sterimol/B4: 5.68786  Sterimol/L: 9.08777 
 
 Surface and Volume Properties
  Accessible surface: 341.265  Positive charged surface: 97.9692  Negative charged surface: 243.296  Volume: 156.75
  Hydrophobic surface: 269.189  Hydrophilic surface: 72.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.