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ENAMINE-ZINC04864691

 MMsINC code: MMs01559218
Type: Tautomer
Formula: C21H17N5
SMILES:   n12c3c(nc1NC(=NC2c1ccc(cc1)-c1ccccc1)N)cccc3
InChI:   InChI=1/C21H17N5/c22-20-24-19(26-18-9-5-4-8-17(18)23-21(26)25-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,19H,(H3,22,23,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.402 g/mol  logS: -6.76825  SlogP: 4.0859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104606  Sterimol/B1: 3.17747  Sterimol/B2: 4.50915  Sterimol/B3: 5.60797
  Sterimol/B4: 6.61366  Sterimol/L: 15.3098 
 
 Surface and Volume Properties
  Accessible surface: 585.41  Positive charged surface: 317.245  Negative charged surface: 257.093  Volume: 329.375
  Hydrophobic surface: 436.56  Hydrophilic surface: 148.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01559217
ENAMINE-ZINC04864691