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FDA-ZINC00005214

 MMsINC code: MMs01724985
Type: Tautomer
Formula: C17H20N4S
SMILES:   s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3
InChI:   InChI=1/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.441 g/mol  logS: -3.6436  SlogP: 3.43922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101898  Sterimol/B1: 2.18897  Sterimol/B2: 2.83572  Sterimol/B3: 4.47692
  Sterimol/B4: 9.50038  Sterimol/L: 14.9009 
 
 Surface and Volume Properties
  Accessible surface: 551.862  Positive charged surface: 392.966  Negative charged surface: 158.897  Volume: 301.125
  Hydrophobic surface: 506.044  Hydrophilic surface: 45.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01724984
FDA-ZINC00005214