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PUBCHEM-ZINC04822923

 MMsINC code: MMs03175307
Type: Neutral
Formula: C10H12BrN5O4
SMILES:   Brc1nc2c(ncnc2N)n1C1OC(O)(C)C(O)C1O
InChI:   InChI=1/C10H12BrN5O4/c1-10(19)5(18)4(17)8(20-10)16-7-3(15-9(16)11)6(12)13-2-14-7/h2,4-5,8,17-19H,1H3,(H2,12,13,14)/t4-,5-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.141 g/mol  logS: -3.03798  SlogP: -0.7744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111868  Sterimol/B1: 3.18211  Sterimol/B2: 3.78675  Sterimol/B3: 4.73453
  Sterimol/B4: 5.73469  Sterimol/L: 13.7499 
 
 Surface and Volume Properties
  Accessible surface: 477.731  Positive charged surface: 313.752  Negative charged surface: 163.979  Volume: 249.125
  Hydrophobic surface: 174.288  Hydrophilic surface: 303.443
 
 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.