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NCID-ZINC04962768

 MMsINC code: MMs02419428
Type: Neutral
Formula: C12H7Br2N3O3
SMILES:   Brc1cc([N+](=O)[O-])cc(Br)c1N=Nc1ccc(O)cc1
InChI:   InChI=1/C12H7Br2N3O3/c13-10-5-8(17(19)20)6-11(14)12(10)16-15-7-1-3-9(18)4-2-7/h1-6,18H/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.014 g/mol  logS: -5.88674  SlogP: 5.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00163218  Sterimol/B1: 2.12912  Sterimol/B2: 2.23764  Sterimol/B3: 3.25134
  Sterimol/B4: 6.71933  Sterimol/L: 16.1383 
 
 Surface and Volume Properties
  Accessible surface: 502.055  Positive charged surface: 160.683  Negative charged surface: 341.371  Volume: 265.875
  Hydrophobic surface: 367.644  Hydrophilic surface: 134.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.