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NCID-ZINC04982819

 MMsINC code: MMs02423405
Type: Neutral
Formula: C17H16FIN3O8P
SMILES:   Ic1cc2c([nH]cc2OP(OCC2OC(N3C=C(F)C(=O)NC3=O)CC2O)(O)=O)cc1
InChI:   InChI=1/C17H16FIN3O8P/c18-10-6-22(17(25)21-16(10)24)15-4-12(23)14(29-15)7-28-31(26,27)30-13-5-20-11-2-1-8(19)3-9(11)13/h1-3,5-6,12,14-15,20,23H,4,7H2,(H,26,27)(H,21,24,25)/t12-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.204 g/mol  logS: -3.78146  SlogP: 1.1456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630021  Sterimol/B1: 4.2538  Sterimol/B2: 4.61796  Sterimol/B3: 4.99521
  Sterimol/B4: 5.32482  Sterimol/L: 19.2122 
 
 Surface and Volume Properties
  Accessible surface: 706.089  Positive charged surface: 338.81  Negative charged surface: 363.134  Volume: 378.75
  Hydrophobic surface: 421.681  Hydrophilic surface: 284.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.