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CHEMDIV-ZINC06753087

 MMsINC code: MMs01016256
Type: Tautomer
Formula: C15H22N6
SMILES:   [nH]1c2ncnc(N3CCN(CC3)C3CCCCC3)c2nc1
InChI:   InChI=1/C15H22N6/c1-2-4-12(5-3-1)20-6-8-21(9-7-20)15-13-14(17-10-16-13)18-11-19-15/h10-12H,1-9H2,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.383 g/mol  logS: -3.22848  SlogP: 1.8076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040014  Sterimol/B1: 2.50221  Sterimol/B2: 2.76507  Sterimol/B3: 3.56289
  Sterimol/B4: 6.72428  Sterimol/L: 16.1382 
 
 Surface and Volume Properties
  Accessible surface: 519.949  Positive charged surface: 452.258  Negative charged surface: 67.6914  Volume: 281.375
  Hydrophobic surface: 405.732  Hydrophilic surface: 114.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01016254
CHEMDIV-ZINC06753087