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ASINEX-ZINC04967517

 MMsINC code: MMs00416340
Type: Tautomer
Formula: C17H23N5
SMILES:   n1c(cc(nc1N)N1CCN(CC1)C(C)c1ccccc1)C
InChI:   InChI=1/C17H23N5/c1-13-12-16(20-17(18)19-13)22-10-8-21(9-11-22)14(2)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3,(H2,18,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.406 g/mol  logS: -3.30426  SlogP: 2.34592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798175  Sterimol/B1: 2.18695  Sterimol/B2: 2.81268  Sterimol/B3: 4.77382
  Sterimol/B4: 7.14251  Sterimol/L: 15.6747 
 
 Surface and Volume Properties
  Accessible surface: 566.666  Positive charged surface: 412.183  Negative charged surface: 154.483  Volume: 304.375
  Hydrophobic surface: 432.723  Hydrophilic surface: 133.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00416339
ASINEX-ZINC04967517