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NCID-ZINC04990899

 MMsINC code: MMs02424854
Type: Neutral
Formula: C16H18FN5O7
SMILES:   Fc1nc(N)c2ncn(c2n1)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H18FN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.346 g/mol  logS: -3.71361  SlogP: -0.033  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24912  Sterimol/B1: 3.42774  Sterimol/B2: 3.58241  Sterimol/B3: 6.6014
  Sterimol/B4: 6.60412  Sterimol/L: 15.7466 
 
 Surface and Volume Properties
  Accessible surface: 621.921  Positive charged surface: 382.704  Negative charged surface: 239.217  Volume: 338.875
  Hydrophobic surface: 364.306  Hydrophilic surface: 257.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.