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ASINEX-ZINC05019025

 MMsINC code: MMs00437536
Type: Neutral
Formula: C12H20N6
SMILES:   n1c(nc(nc1NCC)NCC)N(CCC)C#C
InChI:   InChI=1/C12H20N6/c1-5-9-18(8-4)12-16-10(13-6-2)15-11(17-12)14-7-3/h4H,5-7,9H2,1-3H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-66.2761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: -3.93376  SlogP: 1.54231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444789  Sterimol/B1: 2.46848  Sterimol/B2: 3.30598  Sterimol/B3: 5.66017
  Sterimol/B4: 7.17784  Sterimol/L: 14.6561 
 
 Surface and Volume Properties
  Accessible surface: 550.176  Positive charged surface: 405.246  Negative charged surface: 144.93  Volume: 262.75
  Hydrophobic surface: 379.041  Hydrophilic surface: 171.135
 
 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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Ions/Tautomers related molecules: no related molecules available.