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PUBCHEM-ZINC04878185

 MMsINC code: MMs03181129
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+/m0/s1

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Potential Energy
Epot(MMFF94)=88.992 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: 0.0997202  Sterimol/B1: 3.1314  Sterimol/B2: 3.72986  Sterimol/B3: 4.00531
  Sterimol/B4: 8.91893  Sterimol/L: 14.5523 
 
 Surface and Volume Properties
  Accessible surface: 625.329  Positive charged surface: 288.177  Negative charged surface: 337.152  Volume: 333.375
  Hydrophobic surface: 414.097  Hydrophilic surface: 211.232
 
 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.