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PUBCHEM-ZINC05503695

 MMsINC code: MMs03290386
Type: Neutral
Formula: C10H14FN3O6
SMILES:   FC1C(O)C(OC(N2N=C(C)C(=O)NC2=O)C1O)CO
InChI:   InChI=1/C10H14FN3O6/c1-3-8(18)12-10(19)14(13-3)9-7(17)5(11)6(16)4(2-15)20-9/h4-7,9,15-17H,2H2,1H3,(H,12,18,19)/t4-,5+,6+,7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.235 g/mol  logS: -0.46817  SlogP: -1.8889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407189  Sterimol/B1: 2.12098  Sterimol/B2: 4.22552  Sterimol/B3: 5.83723
  Sterimol/B4: 6.96331  Sterimol/L: 11.2656 
 
 Surface and Volume Properties
  Accessible surface: 448.074  Positive charged surface: 285.696  Negative charged surface: 162.379  Volume: 228.125
  Hydrophobic surface: 161.197  Hydrophilic surface: 286.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.