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IFLAB-ZINC04375012

 MMsINC code: MMs02049767
Type: Neutral
Formula: C15H22N6
SMILES:   n1c(N2CCCCC2)c2c(nc1N1CCCC1)n(nc2)C
InChI:   InChI=1/C15H22N6/c1-19-13-12(11-16-19)14(20-7-3-2-4-8-20)18-15(17-13)21-9-5-6-10-21/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.383 g/mol  logS: -3.30332  SlogP: 2.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545682  Sterimol/B1: 2.34214  Sterimol/B2: 2.95923  Sterimol/B3: 3.51788
  Sterimol/B4: 9.01942  Sterimol/L: 14.2542 
 
 Surface and Volume Properties
  Accessible surface: 529.493  Positive charged surface: 449.371  Negative charged surface: 75.663  Volume: 283.875
  Hydrophobic surface: 459.107  Hydrophilic surface: 70.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.