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NCID-ZINC04946459

 MMsINC code: MMs02418118
Type: Neutral
Formula: C11H11BrClN3O4
SMILES:   Brc1c2c(ncnc2Cl)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H11BrClN3O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2/t5-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=100.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.583 g/mol  logS: -3.40924  SlogP: 0.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741534  Sterimol/B1: 3.13184  Sterimol/B2: 3.50536  Sterimol/B3: 4.4257
  Sterimol/B4: 6.26959  Sterimol/L: 13.0096 
 
 Surface and Volume Properties
  Accessible surface: 487.297  Positive charged surface: 252.525  Negative charged surface: 229.19  Volume: 260.75
  Hydrophobic surface: 265.299  Hydrophilic surface: 221.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02418119
NCID-ZINC04946459