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LOPAC-ZINC04475087

 MMsINC code: MMs02126248
Type: Neutral
Formula: C10H11BrN5O6P
SMILES:   Brc1nc2c(ncnc2N)n1C1OC2C(OP(OC2)(O)=O)C1O
InChI:   InChI=1/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.105 g/mol  logS: -3.13895  SlogP: -1.0296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783716  Sterimol/B1: 2.48389  Sterimol/B2: 3.86075  Sterimol/B3: 3.91325
  Sterimol/B4: 6.56988  Sterimol/L: 15.411 
 
 Surface and Volume Properties
  Accessible surface: 506.335  Positive charged surface: 290.284  Negative charged surface: 216.051  Volume: 272.625
  Hydrophobic surface: 178.147  Hydrophilic surface: 328.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02126249
LOPAC-ZINC04475087