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NCID-ZINC04962063

 MMsINC code: MMs02418724
Type: Neutral
Formula: C9H12BrN3O6
SMILES:   BrC1=NN(C2OC(CO)C(O)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C9H12BrN3O6/c10-7-8(17)11-9(18)13(12-7)5-1-3(15)6(16)4(2-14)19-5/h3-6,14-16H,1-2H2,(H,11,17,18)/t3-,4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=58.5014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.114 g/mol  logS: -1.48838  SlogP: -1.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153281  Sterimol/B1: 3.45346  Sterimol/B2: 3.91804  Sterimol/B3: 5.31732
  Sterimol/B4: 6.84957  Sterimol/L: 12.8855 
 
 Surface and Volume Properties
  Accessible surface: 492.83  Positive charged surface: 272.427  Negative charged surface: 220.403  Volume: 236.625
  Hydrophobic surface: 214.697  Hydrophilic surface: 278.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.