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ASINEX-ZINC04980553

 MMsINC code: MMs00421027
Type: Tautomer
Formula: C21H20FN5
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C=C2NCCCN)c2ccccc2)c1
InChI:   InChI=1/C21H20FN5/c22-17-9-4-8-16(12-17)19-14-21-25-18(15-6-2-1-3-7-15)13-20(27(21)26-19)24-11-5-10-23/h1-4,6-9,12-14,24H,5,10-11,23H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.424 g/mol  logS: -5.37613  SlogP: 3.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00718256  Sterimol/B1: 2.31255  Sterimol/B2: 2.46252  Sterimol/B3: 3.00542
  Sterimol/B4: 12.4487  Sterimol/L: 16.9796 
 
 Surface and Volume Properties
  Accessible surface: 659.62  Positive charged surface: 385.965  Negative charged surface: 273.655  Volume: 350.5
  Hydrophobic surface: 543.695  Hydrophilic surface: 115.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00421026
ASINEX-ZINC04980553