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NCID-ZINC05665362

 MMsINC code: MMs02485785
Type: Neutral
Formula: C16H17FN5O7P
SMILES:   P(OC1OC(n2c3ncnc(NCc4ccc(F)cc4)c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C16H17FN5O7P/c17-9-3-1-8(2-4-9)5-18-13-10-14(20-6-19-13)22(7-21-10)15-11(23)12(24)16(28-15)29-30(25,26)27/h1-4,6-7,11-12,15-16,23-24H,5H2,(H,18,19,20)(H2,25,26,27)/t11-,12+,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.312 g/mol  logS: -2.76945  SlogP: -0.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598283  Sterimol/B1: 2.62632  Sterimol/B2: 3.72788  Sterimol/B3: 5.0553
  Sterimol/B4: 6.31335  Sterimol/L: 19.5903 
 
 Surface and Volume Properties
  Accessible surface: 673.432  Positive charged surface: 432.22  Negative charged surface: 241.212  Volume: 349
  Hydrophobic surface: 347.064  Hydrophilic surface: 326.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02485786
NCID-ZINC05665362