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PUBCHEM-ZINC06505389

 MMsINC code: MMs03774499
Type: Neutral
Formula: C13H8BrFN4O4
SMILES:   Brc1cc(ccc1F)\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H8BrFN4O4/c14-10-5-8(1-3-11(10)15)7-16-17-12-4-2-9(18(20)21)6-13(12)19(22)23/h1-7,17H/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.133 g/mol  logS: -5.97274  SlogP: 3.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00199426  Sterimol/B1: 2.22961  Sterimol/B2: 2.58756  Sterimol/B3: 3.87943
  Sterimol/B4: 6.82886  Sterimol/L: 16.4389 
 
 Surface and Volume Properties
  Accessible surface: 540.055  Positive charged surface: 168.495  Negative charged surface: 371.56  Volume: 274
  Hydrophobic surface: 349.746  Hydrophilic surface: 190.309
 
 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.