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ASINEX-ZINC04966750

 MMsINC code: MMs00415561
Type: Neutral
Formula: C18H20F3N7O
SMILES:   FC(F)(F)c1nc(NCCN2CCOCC2)c2nnn(c2n1)Cc1ccccc1
InChI:   InChI=1/C18H20F3N7O/c19-18(20,21)17-23-15(22-6-7-27-8-10-29-11-9-27)14-16(24-17)28(26-25-14)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.4 g/mol  logS: -3.67139  SlogP: 2.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574213  Sterimol/B1: 2.39532  Sterimol/B2: 3.44053  Sterimol/B3: 5.8839
  Sterimol/B4: 6.54572  Sterimol/L: 18.4532 
 
 Surface and Volume Properties
  Accessible surface: 661.995  Positive charged surface: 409.805  Negative charged surface: 252.19  Volume: 354
  Hydrophobic surface: 436.372  Hydrophilic surface: 225.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00415562
ASINEX-ZINC04966750