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LOPAC-ZINC04475088

 MMsINC code: MMs02126250
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)=24.7349 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: 0.0902815  Sterimol/B1: 2.46778  Sterimol/B2: 3.50982  Sterimol/B3: 3.95974
  Sterimol/B4: 8.42389  Sterimol/L: 14.7935 
 
 Surface and Volume Properties
  Accessible surface: 519.615  Positive charged surface: 283.158  Negative charged surface: 236.458  Volume: 273.75
  Hydrophobic surface: 194.15  Hydrophilic surface: 325.465
 
 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


MMs02126251
LOPAC-ZINC04475088