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NCID-ZINC04887480

 MMsINC code: MMs02412824
Type: Neutral
Formula: C16H18FN5O7
SMILES:   Fc1nc(nc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)N
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(17)20-16(18)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)=58.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.346 g/mol  logS: -3.71361  SlogP: -0.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20495  Sterimol/B1: 2.50287  Sterimol/B2: 5.04943  Sterimol/B3: 5.31278
  Sterimol/B4: 8.09827  Sterimol/L: 16.5774 
 
 Surface and Volume Properties
  Accessible surface: 622.205  Positive charged surface: 378.863  Negative charged surface: 243.342  Volume: 338.125
  Hydrophobic surface: 366.468  Hydrophilic surface: 255.737
 
 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.