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PUBCHEM-ZINC06585264

 MMsINC code: MMs03809709
Type: Neutral
Formula: C10H12FN5O3
SMILES:   FC1CC(OC1n1c2N=CN(O)C(=N)c2nc1)CO
InChI:   InChI=1/C10H12FN5O3/c11-6-1-5(2-17)19-10(6)15-3-13-7-8(12)16(18)4-14-9(7)15/h3-6,10,12,17-18H,1-2H2/b12-8-/t5-,6-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.236 g/mol  logS: -1.54942  SlogP: 0.70637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559666  Sterimol/B1: 2.40195  Sterimol/B2: 2.93284  Sterimol/B3: 3.37069
  Sterimol/B4: 5.56034  Sterimol/L: 14.2307 
 
 Surface and Volume Properties
  Accessible surface: 453.049  Positive charged surface: 314.493  Negative charged surface: 138.555  Volume: 221.75
  Hydrophobic surface: 198.238  Hydrophilic surface: 254.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.