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CHEMBRIDGE-ZINC01311028

 MMsINC code: MMs00693811
Type: Neutral
Formula: C14H12BrN3O4
SMILES:   Brc1ccc(nc1C)NC(=O)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C14H12BrN3O4/c1-8-10(15)4-6-13(16-8)17-14(19)9-3-5-12(22-2)11(7-9)18(20)21/h3-7H,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=93.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.171 g/mol  logS: -4.65238  SlogP: 3.32162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00584523  Sterimol/B1: 2.41245  Sterimol/B2: 2.51245  Sterimol/B3: 3.65589
  Sterimol/B4: 6.24899  Sterimol/L: 17.6385 
 
 Surface and Volume Properties
  Accessible surface: 544.021  Positive charged surface: 266.329  Negative charged surface: 277.693  Volume: 281.375
  Hydrophobic surface: 412.292  Hydrophilic surface: 131.729
 
 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.