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NCID-ZINC01699649

 MMsINC code: MMs02329659
Type: Neutral
Formula: C11H12BrN3O5
SMILES:   Brc1c2c(n(c1)C1OC(CO)C(O)C1O)N=CNC2=O
InChI:   InChI=1/C11H12BrN3O5/c12-4-1-15(9-6(4)10(19)14-3-13-9)11-8(18)7(17)5(2-16)20-11/h1,3,5,7-8,11,16-18H,2H2,(H,13,14,19)/t5-,7+,8+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=72.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.137 g/mol  logS: -1.3912  SlogP: -0.6392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608372  Sterimol/B1: 3.14177  Sterimol/B2: 3.18424  Sterimol/B3: 4.38726
  Sterimol/B4: 6.28608  Sterimol/L: 12.98 
 
 Surface and Volume Properties
  Accessible surface: 484.731  Positive charged surface: 283.39  Negative charged surface: 201.341  Volume: 251.625
  Hydrophobic surface: 221.196  Hydrophilic surface: 263.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02329660
NCID-ZINC01699649