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NCID-ZINC04990903

 MMsINC code: MMs02424858
Type: Neutral
Formula: C16H16F2N4O7
SMILES:   Fc1nc(F)nc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H16F2N4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(17)20-16(18)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.321 g/mol  logS: -4.28771  SlogP: 0.5239  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.229122  Sterimol/B1: 2.49779  Sterimol/B2: 5.04892  Sterimol/B3: 5.11233
  Sterimol/B4: 7.75372  Sterimol/L: 15.8091 
 
 Surface and Volume Properties
  Accessible surface: 612.664  Positive charged surface: 337.981  Negative charged surface: 274.684  Volume: 333.5
  Hydrophobic surface: 404.927  Hydrophilic surface: 207.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: no related molecules available.