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CHEMBRIDGE-ZINC03898289

 MMsINC code: MMs00756940
Type: Neutral
Formula: C12H8BrN3O3
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8BrN3O3/c13-9-5-8(6-14-7-9)12(17)15-10-1-3-11(4-2-10)16(18)19/h1-7H,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.118 g/mol  logS: -3.97735  SlogP: 3.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136999  Sterimol/B1: 2.097  Sterimol/B2: 3.20329  Sterimol/B3: 3.32318
  Sterimol/B4: 4.71021  Sterimol/L: 16.2335 
 
 Surface and Volume Properties
  Accessible surface: 483.418  Positive charged surface: 201.235  Negative charged surface: 282.183  Volume: 238.75
  Hydrophobic surface: 347.703  Hydrophilic surface: 135.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.