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ENAMINE-ZINC05937246

 MMsINC code: MMs01646227
Type: Neutral
Formula: C13H17F3N4O
SMILES:   FC(F)(F)CNC(=O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C13H17F3N4O/c14-13(15,16)10-18-12(21)9-19-5-7-20(8-6-19)11-3-1-2-4-17-11/h1-4H,5-10H2,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.3 g/mol  logS: -1.6677  SlogP: 1.302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404742  Sterimol/B1: 2.38617  Sterimol/B2: 2.92927  Sterimol/B3: 3.45366
  Sterimol/B4: 5.73965  Sterimol/L: 17.483 
 
 Surface and Volume Properties
  Accessible surface: 524.353  Positive charged surface: 340.809  Negative charged surface: 183.544  Volume: 262.625
  Hydrophobic surface: 350.951  Hydrophilic surface: 173.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01646228
ENAMINE-ZINC05937246