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PUBCHEM-ZINC05390143

 MMsINC code: MMs03255686
Type: Neutral
Formula: C11H11Br2N5O3
SMILES:   BrC(Br)=C1C(O)C(OC1CO)n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H11Br2N5O3/c12-8(13)5-4(1-19)21-11(7(5)20)18-3-17-6-9(14)15-2-16-10(6)18/h2-4,7,11,19-20H,1H2,(H2,14,15,16)/t4-,7+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.049 g/mol  logS: -3.9892  SlogP: 0.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981257  Sterimol/B1: 2.52799  Sterimol/B2: 2.84038  Sterimol/B3: 5.45654
  Sterimol/B4: 5.48277  Sterimol/L: 15.0007 
 
 Surface and Volume Properties
  Accessible surface: 513.454  Positive charged surface: 295.959  Negative charged surface: 217.495  Volume: 279.625
  Hydrophobic surface: 282.203  Hydrophilic surface: 231.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.