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ASINEX-ZINC00171537

 MMsINC code: MMs00083916
Type: Neutral
Formula: C7H4BrN3O3
SMILES:   Brc1cc(C)c([N+](=O)[O-])c2nonc12
InChI:   InChI=1/C7H4BrN3O3/c1-3-2-4(8)5-6(10-14-9-5)7(3)11(12)13/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.031 g/mol  logS: -3.88062  SlogP: 2.20192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05421  Sterimol/B1: 2.85594  Sterimol/B2: 2.87347  Sterimol/B3: 4.32611
  Sterimol/B4: 4.92832  Sterimol/L: 9.35756 
 
 Surface and Volume Properties
  Accessible surface: 364.701  Positive charged surface: 107.383  Negative charged surface: 257.318  Volume: 169.25
  Hydrophobic surface: 197.738  Hydrophilic surface: 166.963
 
 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.