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PUBCHEM-ZINC03870229

 MMsINC code: MMs03079376
Type: Neutral
Formula: C13H19N6O9P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OC(=O)C(N)CO)(O)=O
InChI:   InChI=1/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8-,9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.302 g/mol  logS: -0.84979  SlogP: -3.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494134  Sterimol/B1: 2.32445  Sterimol/B2: 4.55244  Sterimol/B3: 5.32238
  Sterimol/B4: 6.49794  Sterimol/L: 18.2917 
 
 Surface and Volume Properties
  Accessible surface: 673.978  Positive charged surface: 490.389  Negative charged surface: 183.589  Volume: 340
  Hydrophobic surface: 218.314  Hydrophilic surface: 455.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03079377
PUBCHEM-ZINC03870229