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PUBCHEM-ZINC00024786

 MMsINC code: MMs02626937
Type: Neutral
Formula: C10H13FN6O3
SMILES:   FC1C(O)C(OC1n1c2nc(nc(N)c2nc1)N)CO
InChI:   InChI=1/C10H13FN6O3/c11-4-6(19)3(1-18)20-9(4)17-2-14-5-7(12)15-10(13)16-8(5)17/h2-4,6,9,18-19H,1H2,(H4,12,13,15,16)/t3-,4+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.251 g/mol  logS: -1.81153  SlogP: -0.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067108  Sterimol/B1: 2.36286  Sterimol/B2: 3.32222  Sterimol/B3: 3.56604
  Sterimol/B4: 6.37631  Sterimol/L: 13.7145 
 
 Surface and Volume Properties
  Accessible surface: 481.44  Positive charged surface: 360.646  Negative charged surface: 120.794  Volume: 231.75
  Hydrophobic surface: 142.303  Hydrophilic surface: 339.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02626938
PUBCHEM-ZINC00024786