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NCID-ZINC01595115

 MMsINC code: MMs02249442
Type: Tautomer
Formula: C17H26N6S
SMILES:   S=C1N(c2c(ncnc2)N1CN1CCCCC1)CN1CCCCC1
InChI:   InChI=1/C17H26N6S/c24-17-22(13-20-7-3-1-4-8-20)15-11-18-12-19-16(15)23(17)14-21-9-5-2-6-10-21/h11-12H,1-10,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.503 g/mol  logS: -3.01429  SlogP: 2.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868493  Sterimol/B1: 2.89271  Sterimol/B2: 3.48367  Sterimol/B3: 4.2811
  Sterimol/B4: 7.36864  Sterimol/L: 16.2017 
 
 Surface and Volume Properties
  Accessible surface: 591.663  Positive charged surface: 481.2  Negative charged surface: 110.464  Volume: 339.25
  Hydrophobic surface: 472.351  Hydrophilic surface: 119.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02249441
NCID-ZINC01595115