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PUBCHEM-ZINC00487502

 MMsINC code: MMs02692145
Type: Neutral
Formula: C10H12FN5O3
SMILES:   FC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H12FN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.236 g/mol  logS: -1.48891  SlogP: -0.4874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629916  Sterimol/B1: 2.7385  Sterimol/B2: 3.10818  Sterimol/B3: 3.94233
  Sterimol/B4: 5.60748  Sterimol/L: 13.0022 
 
 Surface and Volume Properties
  Accessible surface: 442.414  Positive charged surface: 326.635  Negative charged surface: 115.778  Volume: 220.75
  Hydrophobic surface: 149.298  Hydrophilic surface: 293.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs02692146
PUBCHEM-ZINC00487502