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PUBCHEM-ZINC05581356

 MMsINC code: MMs03313447
Type: Neutral
Formula: C11H12F3N5O3
SMILES:   FC(F)(F)C1(OC(n2c3ncnc(N)c3nc2)CC1O)CO
InChI:   InChI=1/C11H12F3N5O3/c12-11(13,14)10(2-20)5(21)1-6(22-10)19-4-18-7-8(15)16-3-17-9(7)19/h3-6,20-21H,1-2H2,(H2,15,16,17)/t5-,6+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.243 g/mol  logS: -2.44998  SlogP: 0.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732993  Sterimol/B1: 2.51045  Sterimol/B2: 3.33968  Sterimol/B3: 3.58427
  Sterimol/B4: 6.45053  Sterimol/L: 14.0203 
 
 Surface and Volume Properties
  Accessible surface: 474.694  Positive charged surface: 317.954  Negative charged surface: 156.74  Volume: 243.75
  Hydrophobic surface: 149.088  Hydrophilic surface: 325.606
 
 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.