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COMGENEX-ZINC06723800

 MMsINC code: MMs01194544
Type: Neutral
Formula: C14H16FN3O
SMILES:   Fc1ccccc1Cn1ccnc1CN(C(=O)C)C
InChI:   InChI=1/C14H16FN3O/c1-11(19)17(2)10-14-16-7-8-18(14)9-12-5-3-4-6-13(12)15/h3-8H,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=50.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.3 g/mol  logS: -1.82531  SlogP: 2.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119423  Sterimol/B1: 2.66443  Sterimol/B2: 3.0562  Sterimol/B3: 4.48406
  Sterimol/B4: 5.53867  Sterimol/L: 14.3129 
 
 Surface and Volume Properties
  Accessible surface: 483.741  Positive charged surface: 316.197  Negative charged surface: 167.544  Volume: 252.125
  Hydrophobic surface: 411.915  Hydrophilic surface: 71.826
 
 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.