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ENAMINE-ZINC03399675

 MMsINC code: MMs01419271
Type: Neutral
Formula: C17H18F3N5O
SMILES:   FC(F)(F)c1ccccc1NC(=O)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H18F3N5O/c18-17(19,20)13-4-1-2-5-14(13)23-15(26)12-24-8-10-25(11-9-24)16-21-6-3-7-22-16/h1-7H,8-12H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.359 g/mol  logS: -3.9166  SlogP: 2.5676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513015  Sterimol/B1: 2.64397  Sterimol/B2: 2.84305  Sterimol/B3: 4.06492
  Sterimol/B4: 6.28525  Sterimol/L: 18.1837 
 
 Surface and Volume Properties
  Accessible surface: 590.872  Positive charged surface: 386.788  Negative charged surface: 204.084  Volume: 316.625
  Hydrophobic surface: 440.852  Hydrophilic surface: 150.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01419272
ENAMINE-ZINC03399675