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ASINEX-ZINC04187669

 MMsINC code: MMs00316230
Type: Ionized
Formula: C12H21N6+
SMILES:   [NH+]1(CCN(CC1)C(Nc1nc(cc(n1)C)C)=N)C
InChI:   InChI=1/C12H20N6/c1-9-8-10(2)15-12(14-9)16-11(13)18-6-4-17(3)5-7-18/h8H,4-7H2,1-3H3,(H2,13,14,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.442632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.342 g/mol  logS: -1.67668  SlogP: -0.72959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557933  Sterimol/B1: 3.14587  Sterimol/B2: 4.11457  Sterimol/B3: 4.29176
  Sterimol/B4: 5.21441  Sterimol/L: 14.9239 
 
 Surface and Volume Properties
  Accessible surface: 506.988  Positive charged surface: 412.338  Negative charged surface: 94.6504  Volume: 258.375
  Hydrophobic surface: 372.916  Hydrophilic surface: 134.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00316228
ASINEX-ZINC04187669