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IFLAB-ZINC04375014

 MMsINC code: MMs02049769
Type: Tautomer
Formula: C16H25N7
SMILES:   n1c(N2CCCCC2)c2c(nc1N1CCN(CC1)C)n(nc2)C
InChI:   InChI=1/C16H25N7/c1-20-8-10-23(11-9-20)16-18-14-13(12-17-21(14)2)15(19-16)22-6-4-3-5-7-22/h12H,3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.425 g/mol  logS: -2.79767  SlogP: 1.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498034  Sterimol/B1: 2.39547  Sterimol/B2: 2.92151  Sterimol/B3: 3.42565
  Sterimol/B4: 9.99264  Sterimol/L: 15.1808 
 
 Surface and Volume Properties
  Accessible surface: 571.62  Positive charged surface: 511.409  Negative charged surface: 55.7514  Volume: 312.625
  Hydrophobic surface: 506.448  Hydrophilic surface: 65.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02049768
IFLAB-ZINC04375014