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ASINEX-ZINC00075679

 MMsINC code: MMs00070026
Type: Tautomer
Formula: C13H21N5
SMILES:   n1c(cc(nc1NC(=N)N1CCC(CC1)C)C)C
InChI:   InChI=1/C13H21N5/c1-9-4-6-18(7-5-9)12(14)17-13-15-10(2)8-11(3)16-13/h8-9H,4-7H2,1-3H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.42746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.346 g/mol  logS: -2.92371  SlogP: 2.17201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392638  Sterimol/B1: 2.15759  Sterimol/B2: 3.10523  Sterimol/B3: 3.63689
  Sterimol/B4: 7.298  Sterimol/L: 15.0782 
 
 Surface and Volume Properties
  Accessible surface: 504.503  Positive charged surface: 375.396  Negative charged surface: 129.106  Volume: 254
  Hydrophobic surface: 398.432  Hydrophilic surface: 106.071
 
 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:


MMs00070025
ASINEX-ZINC00075679