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PUBCHEM-ZINC04822464

 MMsINC code: MMs03175195
Type: Neutral
Formula: C11H13BrN4O4
SMILES:   Brc1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H13BrN4O4/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,(H2,13,14,15)/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.153 g/mol  logS: -2.39583  SlogP: -0.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642878  Sterimol/B1: 3.0096  Sterimol/B2: 3.64282  Sterimol/B3: 4.30081
  Sterimol/B4: 6.02551  Sterimol/L: 12.9883 
 
 Surface and Volume Properties
  Accessible surface: 485.256  Positive charged surface: 292.76  Negative charged surface: 186.915  Volume: 254.625
  Hydrophobic surface: 212.644  Hydrophilic surface: 272.612
 
 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


MMs03175196
PUBCHEM-ZINC04822464