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PUBCHEM-ZINC02783632

 MMsINC code: MMs02925237
Type: Neutral
Formula: C16H18F3N3
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)CC)C
InChI:   InChI=1/C16H18F3N3/c1-3-11-4-6-12(7-5-11)13-9-14(16(17,18)19)22-15(20-13)8-10(2)21-22/h4-8,13-14,20H,3,9H2,1-2H3/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=52.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.335 g/mol  logS: -4.32668  SlogP: 5.02509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599167  Sterimol/B1: 3.15031  Sterimol/B2: 3.50385  Sterimol/B3: 3.63995
  Sterimol/B4: 6.64713  Sterimol/L: 16.4899 
 
 Surface and Volume Properties
  Accessible surface: 535.266  Positive charged surface: 298.555  Negative charged surface: 236.712  Volume: 282.75
  Hydrophobic surface: 392.688  Hydrophilic surface: 142.578
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.