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NCID-ZINC05843496

 MMsINC code: MMs02506174
Type: Neutral
Formula: C12H13F3N4O5
SMILES:   FC(F)(F)C1(OC(n2c3ncnc(OC)c3nc2)C(O)C1O)CO
InChI:   InChI=1/C12H13F3N4O5/c1-23-9-5-8(16-3-17-9)19(4-18-5)10-6(21)7(22)11(2-20,24-10)12(13,14)15/h3-4,6-7,10,20-22H,2H2,1H3/t6-,7-,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.253 g/mol  logS: -2.37517  SlogP: -0.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985949  Sterimol/B1: 3.38156  Sterimol/B2: 4.13911  Sterimol/B3: 4.26994
  Sterimol/B4: 5.06511  Sterimol/L: 15.2719 
 
 Surface and Volume Properties
  Accessible surface: 513.823  Positive charged surface: 355.022  Negative charged surface: 158.801  Volume: 263.625
  Hydrophobic surface: 215.306  Hydrophilic surface: 298.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02506175
NCID-ZINC05843496