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SIAL-ZINC04530039

 MMsINC code: MMs03917343
Type: Neutral
Formula: C14H10BrN3O5
SMILES:   Brc1cc(C(=O)N\N=C/c2cc([N+](=O)[O-])ccc2O)c(O)cc1
InChI:   InChI=1/C14H10BrN3O5/c15-9-1-3-13(20)11(6-9)14(21)17-16-7-8-5-10(18(22)23)2-4-12(8)19/h1-7,19-20H,(H,17,21)/b16-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.154 g/mol  logS: -4.69487  SlogP: 2.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629827  Sterimol/B1: 3.64149  Sterimol/B2: 3.71782  Sterimol/B3: 3.907
  Sterimol/B4: 6.30857  Sterimol/L: 13.8813 
 
 Surface and Volume Properties
  Accessible surface: 515.698  Positive charged surface: 223.667  Negative charged surface: 292.031  Volume: 283.375
  Hydrophobic surface: 289.23  Hydrophilic surface: 226.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.