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PUBCHEM-ZINC04824676

 MMsINC code: MMs03175819
Type: Neutral
Formula: C11H13N4O6P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4cc3)C2O)CO1)(O)=O
InChI:   InChI=1/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/t6-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.221 g/mol  logS: -1.78958  SlogP: -1.1871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645978  Sterimol/B1: 2.41556  Sterimol/B2: 3.58997  Sterimol/B3: 3.59177
  Sterimol/B4: 6.34015  Sterimol/L: 15.9307 
 
 Surface and Volume Properties
  Accessible surface: 494.065  Positive charged surface: 314.001  Negative charged surface: 176.024  Volume: 252.875
  Hydrophobic surface: 186.605  Hydrophilic surface: 307.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03175820
PUBCHEM-ZINC04824676