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PUBCHEM-ZINC05942706

 MMsINC code: MMs03454701
Type: Neutral
Formula: C15H12BrN3O4
SMILES:   Brc1cc(\C=N\NC(=O)c2cc([N+](=O)[O-])c(cc2)C)c(O)cc1
InChI:   InChI=1/C15H12BrN3O4/c1-9-2-3-10(7-13(9)19(22)23)15(21)18-17-8-11-6-12(16)4-5-14(11)20/h2-8,20H,1H3,(H,18,21)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.182 g/mol  logS: -5.21729  SlogP: 3.13522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00407579  Sterimol/B1: 2.50667  Sterimol/B2: 2.50863  Sterimol/B3: 3.40788
  Sterimol/B4: 5.62038  Sterimol/L: 18.2135 
 
 Surface and Volume Properties
  Accessible surface: 570.693  Positive charged surface: 248.091  Negative charged surface: 322.602  Volume: 292.25
  Hydrophobic surface: 390.532  Hydrophilic surface: 180.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.