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PUBCHEM-ZINC02766525

 MMsINC code: MMs02920231
Type: Neutral
Formula: C14H15F3N6
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1cn(nc1C)CC)C#N
InChI:   InChI=1/C14H15F3N6/c1-3-22-7-10(8(2)21-22)11-4-12(14(15,16)17)23-13(20-11)9(5-18)6-19-23/h6-7,11-12,20H,3-4H2,1-2H3/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.31 g/mol  logS: -2.34573  SlogP: 3.8172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397656  Sterimol/B1: 3.31258  Sterimol/B2: 3.51394  Sterimol/B3: 6.42775
  Sterimol/B4: 6.64037  Sterimol/L: 10.9567 
 
 Surface and Volume Properties
  Accessible surface: 515.665  Positive charged surface: 285.126  Negative charged surface: 230.54  Volume: 276.75
  Hydrophobic surface: 271.994  Hydrophilic surface: 243.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.