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IBS-ZINC02340427

 MMsINC code: MMs01837136
Type: Neutral
Formula: C14H12F4N4O
SMILES:   Fc1ccc(cc1)C1Nc2n(ncc2C(=O)N)C(C1)C(F)(F)F
InChI:   InChI=1/C14H12F4N4O/c15-8-3-1-7(2-4-8)10-5-11(14(16,17)18)22-13(21-10)9(6-20-22)12(19)23/h1-4,6,10-11,21H,5H2,(H2,19,23)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=95.2695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.269 g/mol  logS: -3.57125  SlogP: 3.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102058  Sterimol/B1: 2.41219  Sterimol/B2: 4.78368  Sterimol/B3: 5.21424
  Sterimol/B4: 5.80573  Sterimol/L: 13.7411 
 
 Surface and Volume Properties
  Accessible surface: 496.05  Positive charged surface: 242.411  Negative charged surface: 253.639  Volume: 259.375
  Hydrophobic surface: 281.211  Hydrophilic surface: 214.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.