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CHEMBRIDGE-ZINC00674497

 MMsINC code: MMs00639428
Type: Neutral
Formula: C14H10BrFN2O3
SMILES:   Brc1cc(ccc1C)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChI:   InChI=1/C14H10BrFN2O3/c1-8-2-3-9(6-11(8)15)14(19)17-13-7-10(18(20)21)4-5-12(13)16/h2-7H,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.147 g/mol  logS: -5.69094  SlogP: 4.05712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154094  Sterimol/B1: 2.56279  Sterimol/B2: 2.99289  Sterimol/B3: 4.67554
  Sterimol/B4: 4.78056  Sterimol/L: 15.6395 
 
 Surface and Volume Properties
  Accessible surface: 514.252  Positive charged surface: 186.85  Negative charged surface: 327.401  Volume: 265
  Hydrophobic surface: 397.226  Hydrophilic surface: 117.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.