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IFLAB-ZINC04374999

 MMsINC code: MMs02049759
Type: Neutral
Formula: C14H14F2N6O
SMILES:   Fc1cc(F)ccc1Nc1nc(NCCO)c2c(n1)n(nc2)C
InChI:   InChI=1/C14H14F2N6O/c1-22-13-9(7-18-22)12(17-4-5-23)20-14(21-13)19-11-3-2-8(15)6-10(11)16/h2-3,6-7,23H,4-5H2,1H3,(H2,17,19,20,21)

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Potential Energy
Epot(MMFF94)=51.7754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.303 g/mol  logS: -3.94617  SlogP: 2.1485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437344  Sterimol/B1: 2.78755  Sterimol/B2: 2.94621  Sterimol/B3: 3.26074
  Sterimol/B4: 9.05878  Sterimol/L: 14.6485 
 
 Surface and Volume Properties
  Accessible surface: 532.32  Positive charged surface: 370.098  Negative charged surface: 156.74  Volume: 273.75
  Hydrophobic surface: 401.169  Hydrophilic surface: 131.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.