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NCID-ZINC05554015

 MMsINC code: MMs02475011
Type: Neutral
Formula: C18H19F3N6O7
SMILES:   FC(F)(F)C(=O)NC1C(OC(=O)C)C(OC1COC(=O)C)n1c2ncnc(NC(=O)C)c2n
c1
InChI:   InChI=1/C18H19F3N6O7/c1-7(28)25-14-12-15(23-5-22-14)27(6-24-12)16-13(33-9(3)30)11(26-17(31)18(19,20)21)10(34-16)4-32-8(2)29/h5-6,10-11,13,16H,4H2,1-3H3,(H,26,31)(H,22,23,25,28)/t10-,11+,13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.379 g/mol  logS: -4.14549  SlogP: 0.7394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121049  Sterimol/B1: 3.86609  Sterimol/B2: 4.00856  Sterimol/B3: 5.34219
  Sterimol/B4: 8.92358  Sterimol/L: 18.3106 
 
 Surface and Volume Properties
  Accessible surface: 703.339  Positive charged surface: 407.155  Negative charged surface: 296.185  Volume: 384.5
  Hydrophobic surface: 372.947  Hydrophilic surface: 330.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.