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NCID-ZINC04983307

 MMsINC code: MMs02423683
Type: Neutral
Formula: C12H19N6O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OCCN)(O)=O
InChI:   InChI=1/C12H19N6O7P/c13-1-2-23-26(21,22)24-3-6-8(19)9(20)12(25-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3,13H2,(H,21,22)(H2,14,15,16)/t6-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.293 g/mol  logS: -0.7868  SlogP: -2.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603012  Sterimol/B1: 2.32419  Sterimol/B2: 4.3466  Sterimol/B3: 5.43857
  Sterimol/B4: 6.08819  Sterimol/L: 17.2579 
 
 Surface and Volume Properties
  Accessible surface: 639.382  Positive charged surface: 488.231  Negative charged surface: 151.151  Volume: 315.5
  Hydrophobic surface: 237.454  Hydrophilic surface: 401.928
 
 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


MMs02423684
NCID-ZINC04983307