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NCID-ZINC04982827

 MMsINC code: MMs02423408
Type: Neutral
Formula: C17H16FIN3O8P
SMILES:   Ic1cc2c([nH]cc2OP(OC2CC(OC2CO)N2C=C(F)C(=O)NC2=O)(O)=O)cc1
InChI:   InChI=1/C17H16FIN3O8P/c18-10-6-22(17(25)21-16(10)24)15-4-12(14(7-23)28-15)29-31(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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2131 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: 0.0408824  Sterimol/B1: 3.3993  Sterimol/B2: 3.94562  Sterimol/B3: 5.09898
  Sterimol/B4: 8.24977  Sterimol/L: 19.0617 
 
 Surface and Volume Properties
  Accessible surface: 697.567  Positive charged surface: 331.709  Negative charged surface: 361.713  Volume: 379.125
  Hydrophobic surface: 412.332  Hydrophilic surface: 285.235
 
 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.