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CHEMBRIDGE-ZINC02871285

 MMsINC code: MMs00730301
Type: Tautomer
Formula: C15H27N5
SMILES:   n1c(cc(nc1NC(N(CCCC)CCCC)=N)C)C
InChI:   InChI=1/C15H27N5/c1-5-7-9-20(10-8-6-2)14(16)19-15-17-12(3)11-13(4)18-15/h11H,5-10H2,1-4H3,(H2,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-4.71785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.416 g/mol  logS: -3.74274  SlogP: 3.34231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813413  Sterimol/B1: 2.43824  Sterimol/B2: 2.90007  Sterimol/B3: 4.34205
  Sterimol/B4: 10.5573  Sterimol/L: 14.8591 
 
 Surface and Volume Properties
  Accessible surface: 600.335  Positive charged surface: 449.78  Negative charged surface: 150.554  Volume: 304.125
  Hydrophobic surface: 482.713  Hydrophilic surface: 117.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00730300
CHEMBRIDGE-ZINC02871285