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SIAL-ZINC04513777

 MMsINC code: MMs03916210
Type: Neutral
Formula: C10H13N8O6P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3NN=N)C2O)CO1)(O)=O
InChI:   InChI=1/C10H13N8O6P/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-5(19)6-3(23-9)1-22-25(20,21)24-6/h2-3,5-6,9,19H,1H2,(H,20,21)(H2,11,13,14)(H2,12,15,16)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.238 g/mol  logS: -1.92078  SlogP: -1.43423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954689  Sterimol/B1: 2.78194  Sterimol/B2: 3.76565  Sterimol/B3: 3.76711
  Sterimol/B4: 8.01702  Sterimol/L: 14.4226 
 
 Surface and Volume Properties
  Accessible surface: 539.355  Positive charged surface: 331.172  Negative charged surface: 208.183  Volume: 273.625
  Hydrophobic surface: 126.853  Hydrophilic surface: 412.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  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


MMs03916211
SIAL-ZINC04513777