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CHEMBRIDGE-ZINC00069391

 MMsINC code: MMs00585860
Type: Tautomer
Formula: C14H14F3N5
SMILES:   FC(F)(F)c1ccccc1NC(Nc1nc(cc(n1)C)C)=N
InChI:   InChI=1/C14H14F3N5/c1-8-7-9(2)20-13(19-8)22-12(18)21-11-6-4-3-5-10(11)14(15,16)17/h3-7H,1-2H3,(H3,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.295 g/mol  logS: -4.64074  SlogP: 3.88251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100654  Sterimol/B1: 1.969  Sterimol/B2: 4.22435  Sterimol/B3: 4.49855
  Sterimol/B4: 6.82228  Sterimol/L: 15.4158 
 
 Surface and Volume Properties
  Accessible surface: 521.672  Positive charged surface: 296.47  Negative charged surface: 225.202  Volume: 266.75
  Hydrophobic surface: 352.914  Hydrophilic surface: 168.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00585859
CHEMBRIDGE-ZINC00069391