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PUBCHEM-ZINC04877256

 MMsINC code: MMs03180949
Type: Neutral
Formula: C8H10BrN3O6
SMILES:   Brc1n(cnc1[N+](=O)[O-])C1OC(CO)C(O)C1O
InChI:   InChI=1/C8H10BrN3O6/c9-6-7(12(16)17)10-2-11(6)8-5(15)4(14)3(1-13)18-8/h2-5,8,13-15H,1H2/t3-,4+,5+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.087 g/mol  logS: -1.95084  SlogP: -0.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858778  Sterimol/B1: 2.73192  Sterimol/B2: 3.32228  Sterimol/B3: 3.38258
  Sterimol/B4: 6.13185  Sterimol/L: 12.3989 
 
 Surface and Volume Properties
  Accessible surface: 431.024  Positive charged surface: 214.362  Negative charged surface: 216.662  Volume: 218
  Hydrophobic surface: 183.711  Hydrophilic surface: 247.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03180950
PUBCHEM-ZINC04877256