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PUBCHEM-ZINC01069019

 MMsINC code: MMs02763719
Type: Neutral
Formula: C17H20F3N5O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C(C)C)C(=O)NN
InChI:   InChI=1/C17H20F3N5O/c1-9(2)10-3-5-11(6-4-10)12-7-14(17(18,19)20)25-15(22-12)8-13(24-25)16(26)23-21/h3-6,8-9,12,14,22H,7,21H2,1-2H3,(H,23,26)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.375 g/mol  logS: -4.91348  SlogP: 3.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169787  Sterimol/B1: 2.93796  Sterimol/B2: 3.42355  Sterimol/B3: 5.87796
  Sterimol/B4: 6.92697  Sterimol/L: 14.5827 
 
 Surface and Volume Properties
  Accessible surface: 586.611  Positive charged surface: 337.327  Negative charged surface: 249.285  Volume: 319
  Hydrophobic surface: 279.68  Hydrophilic surface: 306.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.