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NCID-ZINC05544901

 MMsINC code: MMs02473438
Type: Neutral
Formula: C11H16BrN3O7
SMILES:   BrC=1C(=O)NC(OC)=NC=1NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C11H16BrN3O7/c1-21-11-14-8(4(12)9(20)15-11)13-10-7(19)6(18)5(17)3(2-16)22-10/h3,5-7,10,16-19H,2H2,1H3,(H2,13,14,15,20)/t3-,5+,6+,7+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=63.1514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.167 g/mol  logS: -1.38625  SlogP: -2.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209743  Sterimol/B1: 2.39284  Sterimol/B2: 2.46234  Sterimol/B3: 5.62943
  Sterimol/B4: 7.9661  Sterimol/L: 12.7184 
 
 Surface and Volume Properties
  Accessible surface: 535.769  Positive charged surface: 355.961  Negative charged surface: 179.809  Volume: 276.75
  Hydrophobic surface: 266.49  Hydrophilic surface: 269.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.