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PUBCHEM-ZINC04822955

 MMsINC code: MMs03175315
Type: Neutral
Formula: C10H12BrN5O4
SMILES:   Brc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12BrN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.141 g/mol  logS: -2.65481  SlogP: -1.122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064503  Sterimol/B1: 2.59802  Sterimol/B2: 3.07089  Sterimol/B3: 3.5814
  Sterimol/B4: 6.84129  Sterimol/L: 12.9671 
 
 Surface and Volume Properties
  Accessible surface: 489.271  Positive charged surface: 291.648  Negative charged surface: 197.623  Volume: 251.375
  Hydrophobic surface: 223.244  Hydrophilic surface: 266.027
 
 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


MMs03175316
PUBCHEM-ZINC04822955