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ENAMINE-ZINC04864039

 MMsINC code: MMs01558655
Type: Tautomer
Formula: C15H19N9
SMILES:   [nH]1c2c(nc1N\N=C\c1nc(nc(n1)NCC)NCC)cccc2
InChI:   InChI=1/C15H19N9/c1-3-16-13-21-12(22-14(23-13)17-4-2)9-18-24-15-19-10-7-5-6-8-11(10)20-15/h5-9H,3-4H2,1-2H3,(H2,19,20,24)(H2,16,17,21,22,23)/b18-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.38 g/mol  logS: -4.37631  SlogP: 2.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0068423  Sterimol/B1: 2.37535  Sterimol/B2: 2.37577  Sterimol/B3: 2.55385
  Sterimol/B4: 9.14462  Sterimol/L: 19.046 
 
 Surface and Volume Properties
  Accessible surface: 638.534  Positive charged surface: 467.158  Negative charged surface: 171.376  Volume: 313.125
  Hydrophobic surface: 378.801  Hydrophilic surface: 259.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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:


MMs01558654
ENAMINE-ZINC04864039