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PUBCHEM-ZINC05486730

 MMsINC code: MMs03283304
Type: Neutral
Formula: C14H22N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OCC)(OCC)=O
InChI:   InChI=1/C14H22N5O7P/c1-3-23-27(22,24-4-2)25-5-8-10(20)11(21)14(26-8)19-7-18-9-12(15)16-6-17-13(9)19/h6-8,10-11,14,20-21H,3-5H2,1-2H3,(H2,15,16,17)/t8-,10+,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.332 g/mol  logS: -2.09504  SlogP: -0.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574061  Sterimol/B1: 2.13236  Sterimol/B2: 3.51281  Sterimol/B3: 4.54737
  Sterimol/B4: 8.60469  Sterimol/L: 17.8207 
 
 Surface and Volume Properties
  Accessible surface: 670.616  Positive charged surface: 499.911  Negative charged surface: 170.705  Volume: 342.25
  Hydrophobic surface: 336.383  Hydrophilic surface: 334.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03283305
PUBCHEM-ZINC05486730