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COMGENEX-ZINC06690791

 MMsINC code: MMs01186326
Type: Neutral
Formula: C17H19F2N3O
SMILES:   Fc1cc(ccc1F)Cn1ccnc1CN(C(=O)C1CC1)CC
InChI:   InChI=1/C17H19F2N3O/c1-2-21(17(23)13-4-5-13)11-16-20-7-8-22(16)10-12-3-6-14(18)15(19)9-12/h3,6-9,13H,2,4-5,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=55.6463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.355 g/mol  logS: -2.749  SlogP: 3.5009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181888  Sterimol/B1: 2.37295  Sterimol/B2: 5.00937  Sterimol/B3: 5.11194
  Sterimol/B4: 6.09536  Sterimol/L: 14.3397 
 
 Surface and Volume Properties
  Accessible surface: 542.951  Positive charged surface: 336.935  Negative charged surface: 206.015  Volume: 303.75
  Hydrophobic surface: 435.755  Hydrophilic surface: 107.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.