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PUBCHEM-ZINC02783776

 MMsINC code: MMs02925278
Type: Neutral
Formula: C16H19F2N3
SMILES:   FC(F)C1n2nc(cc2NC(C1)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C16H19F2N3/c1-9-4-5-12(6-10(9)2)13-8-14(16(17)18)21-15(19-13)7-11(3)20-21/h4-7,13-14,16,19H,8H2,1-3H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=85.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.345 g/mol  logS: -3.7305  SlogP: 4.78236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161215  Sterimol/B1: 2.51327  Sterimol/B2: 3.5338  Sterimol/B3: 5.04728
  Sterimol/B4: 6.50178  Sterimol/L: 13.9964 
 
 Surface and Volume Properties
  Accessible surface: 514.648  Positive charged surface: 312.928  Negative charged surface: 201.72  Volume: 275.625
  Hydrophobic surface: 412.727  Hydrophilic surface: 101.921
 
 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.