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NIH-ZINC06576752

 MMsINC code: MMs02540929
Type: Neutral
Formula: C24H20FN5O5
SMILES:   FC1C(O)C(OC1COC(=O)c1ccccc1)n1c2ncnc(NC(=O)c3ccccc3)c2nc1
InChI:   InChI=1/C24H20FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23,31H,11H2,(H,26,27,29,32)/t16-,17-,19+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.452 g/mol  logS: -6.11663  SlogP: 3.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028612  Sterimol/B1: 3.23039  Sterimol/B2: 3.82353  Sterimol/B3: 4.43665
  Sterimol/B4: 10.1725  Sterimol/L: 21.2154 
 
 Surface and Volume Properties
  Accessible surface: 765.172  Positive charged surface: 453.694  Negative charged surface: 311.478  Volume: 419
  Hydrophobic surface: 514.164  Hydrophilic surface: 251.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02540930
NIH-ZINC06576752