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PUBCHEM-ZINC06585360

 MMsINC code: MMs03809782
Type: Neutral
Formula: C10H12FN5O4
SMILES:   FC1C(O)C(OC1CO)n1c2N=C(NC(=O)c2nc1)N
InChI:   InChI=1/C10H12FN5O4/c11-4-3(1-17)20-9(6(4)18)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4+,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.235 g/mol  logS: -1.19189  SlogP: -1.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712972  Sterimol/B1: 2.32198  Sterimol/B2: 2.97899  Sterimol/B3: 3.70704
  Sterimol/B4: 6.23846  Sterimol/L: 13.5548 
 
 Surface and Volume Properties
  Accessible surface: 465.249  Positive charged surface: 323.041  Negative charged surface: 142.207  Volume: 224.5
  Hydrophobic surface: 151.629  Hydrophilic surface: 313.62
 
 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


MMs03809783
PUBCHEM-ZINC06585360