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ASINEX-ZINC04975232

 MMsINC code: MMs00419557
Type: Tautomer
Formula: C13H22N6
SMILES:   n1c(cc(nc1NC(=N)N1CCN(CC1)CC)C)C
InChI:   InChI=1/C13H22N6/c1-4-18-5-7-19(8-6-18)12(14)17-13-15-10(2)9-11(3)16-13/h9H,4-8H2,1-3H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.361 g/mol  logS: -2.02828  SlogP: 1.07761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030306  Sterimol/B1: 3.23774  Sterimol/B2: 3.336  Sterimol/B3: 3.78758
  Sterimol/B4: 5.67535  Sterimol/L: 15.8948 
 
 Surface and Volume Properties
  Accessible surface: 525.064  Positive charged surface: 407.614  Negative charged surface: 117.45  Volume: 268.625
  Hydrophobic surface: 415.484  Hydrophilic surface: 109.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00419556
ASINEX-ZINC04975232