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FDA-ZINC03830850

 MMsINC code: MMs01726764
Type: Ionized
Formula: C10H10FN5O7P-3
SMILES:   P(OCC1OC(n2c3nc(F)nc(N)c3nc2)C([O-])C1O)(=O)([O-])[O-]
InChI:   InChI=1/C10H12FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17H,1H2,(H2,12,14,15)(H2,19,20,21)/q-1/p-2/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.19 g/mol  logS: -1.86154  SlogP: -3.5244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0931921  Sterimol/B1: 2.90422  Sterimol/B2: 3.54094  Sterimol/B3: 5.05573
  Sterimol/B4: 6.36211  Sterimol/L: 16.0656 
 
 Surface and Volume Properties
  Accessible surface: 519.191  Positive charged surface: 236.762  Negative charged surface: 282.43  Volume: 259.25
  Hydrophobic surface: 162.007  Hydrophilic surface: 357.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 4  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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Parent related molecule:


MMs01726763
FDA-ZINC03830850