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CHEMBRIDGE-ZINC02873220

 MMsINC code: MMs00730898
Type: Tautomer
Formula: C19H20N6S
SMILES:   s1c2ncnc(N3CCN(CC3)Cc3[nH]c4c(n3)cccc4)c2cc1C
InChI:   InChI=1/C19H20N6S/c1-13-10-14-18(20-12-21-19(14)26-13)25-8-6-24(7-9-25)11-17-22-15-4-2-3-5-16(15)23-17/h2-5,10,12H,6-9,11H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.477 g/mol  logS: -5.17088  SlogP: 3.46462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813619  Sterimol/B1: 2.19032  Sterimol/B2: 3.30568  Sterimol/B3: 4.47622
  Sterimol/B4: 8.89545  Sterimol/L: 16.7371 
 
 Surface and Volume Properties
  Accessible surface: 616.682  Positive charged surface: 409.989  Negative charged surface: 201.962  Volume: 342.375
  Hydrophobic surface: 489.006  Hydrophilic surface: 127.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00730897
CHEMBRIDGE-ZINC02873220