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IFLAB-ZINC04354623

 MMsINC code: MMs02046041
Type: Tautomer
Formula: C17H19FN6
SMILES:   Fc1ccc(-n2ncc3c2ncnc3N2CCN(CC2)CC)cc1
InChI:   InChI=1/C17H19FN6/c1-2-22-7-9-23(10-8-22)16-15-11-21-24(17(15)20-12-19-16)14-5-3-13(18)4-6-14/h3-6,11-12H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.379 g/mol  logS: -3.96042  SlogP: 2.0965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386947  Sterimol/B1: 2.39747  Sterimol/B2: 2.40494  Sterimol/B3: 4.42719
  Sterimol/B4: 6.43382  Sterimol/L: 18.5339 
 
 Surface and Volume Properties
  Accessible surface: 566.433  Positive charged surface: 401.532  Negative charged surface: 159.211  Volume: 307.375
  Hydrophobic surface: 467.75  Hydrophilic surface: 98.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02046040
IFLAB-ZINC04354623