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NCID-ZINC04962452

 MMsINC code: MMs02419165
Type: Neutral
Formula: C17H19FN4O7
SMILES:   Fc1nc(c2ncn(c2n1)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)C
InChI:   InChI=1/C17H19FN4O7/c1-7-12-15(21-17(18)20-7)22(6-19-12)16-14(28-10(4)25)13(27-9(3)24)11(29-16)5-26-8(2)23/h6,11,13-14,16H,5H2,1-4H3/t11-,13+,14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.358 g/mol  logS: -3.99486  SlogP: 0.69322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140468  Sterimol/B1: 2.85265  Sterimol/B2: 3.24903  Sterimol/B3: 5.38127
  Sterimol/B4: 8.67407  Sterimol/L: 16.0108 
 
 Surface and Volume Properties
  Accessible surface: 642.381  Positive charged surface: 401.437  Negative charged surface: 240.944  Volume: 344.875
  Hydrophobic surface: 476.882  Hydrophilic surface: 165.499
 
 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.