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PUBCHEM-ZINC01701362

 MMsINC code: MMs02818784
Type: Neutral
Formula: C14H16BrN3O9
SMILES:   Brc1ncn(C2OC(COC(=O)C)C(OC(=O)C)C2OC(=O)C)c1[N+](=O)[O-]
InChI:   InChI=1/C14H16BrN3O9/c1-6(19)24-4-9-10(25-7(2)20)11(26-8(3)21)14(27-9)17-5-16-12(15)13(17)18(22)23/h5,9-11,14H,4H2,1-3H3/t9-,10-,11+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.198 g/mol  logS: -3.80505  SlogP: 0.9732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158146  Sterimol/B1: 2.38832  Sterimol/B2: 4.4888  Sterimol/B3: 5.10073
  Sterimol/B4: 9.53146  Sterimol/L: 15.4839 
 
 Surface and Volume Properties
  Accessible surface: 625.585  Positive charged surface: 311.159  Negative charged surface: 314.426  Volume: 336
  Hydrophobic surface: 437.908  Hydrophilic surface: 187.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.