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PUBCHEM-ZINC02784444

 MMsINC code: MMs02925472
Type: Neutral
Formula: C14H15F2N3
SMILES:   FC(F)C1n2nc(cc2NC(C1)c1ccccc1)C
InChI:   InChI=1/C14H15F2N3/c1-9-7-13-17-11(10-5-3-2-4-6-10)8-12(14(15)16)19(13)18-9/h2-7,11-12,14,17H,8H2,1H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=50.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.291 g/mol  logS: -2.78266  SlogP: 4.16552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863756  Sterimol/B1: 2.7658  Sterimol/B2: 3.39546  Sterimol/B3: 3.64357
  Sterimol/B4: 6.79474  Sterimol/L: 14.5348 
 
 Surface and Volume Properties
  Accessible surface: 479.843  Positive charged surface: 270.05  Negative charged surface: 209.794  Volume: 243.5
  Hydrophobic surface: 381.505  Hydrophilic surface: 98.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.