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COMGENEX-ZINC06676988

 MMsINC code: MMs01179399
Type: Neutral
Formula: C17H18F3N3O
SMILES:   FC(F)(F)CN(C(=O)C1CC1c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C17H18F3N3O/c1-22-8-7-21-15(22)10-23(11-17(18,19)20)16(24)14-9-13(14)12-5-3-2-4-6-12/h2-8,13-14H,9-11H2,1H3/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=70.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.345 g/mol  logS: -2.64908  SlogP: 4.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109772  Sterimol/B1: 2.32602  Sterimol/B2: 2.8073  Sterimol/B3: 4.46794
  Sterimol/B4: 8.07151  Sterimol/L: 16.002 
 
 Surface and Volume Properties
  Accessible surface: 554.611  Positive charged surface: 324.748  Negative charged surface: 229.863  Volume: 306.75
  Hydrophobic surface: 398.864  Hydrophilic surface: 155.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.