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PUBCHEM-ZINC05727681

 MMsINC code: MMs03361028
Type: Neutral
Formula: C16H21F3N4O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC2CC(NC(C2)(C)C)(C)C)c([N+](=O)
[O-])c1
InChI:   InChI=1/C16H21F3N4O4/c1-14(2)7-10(8-15(3,4)21-14)20-13-11(22(24)25)5-9(16(17,18)19)6-12(13)23(26)27/h5-6,10,20-21H,7-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.362 g/mol  logS: -5.44651  SlogP: 4.5544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163578  Sterimol/B1: 2.91695  Sterimol/B2: 3.80765  Sterimol/B3: 5.2797
  Sterimol/B4: 6.74486  Sterimol/L: 14.6521 
 
 Surface and Volume Properties
  Accessible surface: 551.762  Positive charged surface: 242.003  Negative charged surface: 309.76  Volume: 322.625
  Hydrophobic surface: 245.124  Hydrophilic surface: 306.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03361029
PUBCHEM-ZINC05727681