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PUBCHEM-ZINC05581343

 MMsINC code: MMs03313438
Type: Neutral
Formula: C11H12F3N5O4
SMILES:   FC(F)(F)C1(OC(n2c3ncnc(N)c3nc2)C(O)C1O)CO
InChI:   InChI=1/C11H12F3N5O4/c12-11(13,14)10(1-20)6(22)5(21)9(23-10)19-3-18-4-7(15)16-2-17-8(4)19/h2-3,5-6,9,20-22H,1H2,(H2,15,16,17)/t5-,6+,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.242 g/mol  logS: -2.04567  SlogP: -0.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115778  Sterimol/B1: 2.50007  Sterimol/B2: 3.59348  Sterimol/B3: 4.19519
  Sterimol/B4: 5.79293  Sterimol/L: 13.9797 
 
 Surface and Volume Properties
  Accessible surface: 480.943  Positive charged surface: 316.119  Negative charged surface: 164.824  Volume: 250.625
  Hydrophobic surface: 127.07  Hydrophilic surface: 353.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03313439
PUBCHEM-ZINC05581343