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ASINEX-ZINC00132669

 MMsINC code: MMs00080484
Type: Neutral
Formula: C14H17N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)C(CC)C
InChI:   InChI=1/C14H17N3O2/c1-3-9(2)12(14(18)19)17-13-10-6-4-5-7-11(10)15-8-16-13/h4-9,12H,3H2,1-2H3,(H,18,19)(H,15,16,17)/t9-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.48395  SlogP: 2.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149234  Sterimol/B1: 2.33518  Sterimol/B2: 2.72591  Sterimol/B3: 5.21572
  Sterimol/B4: 6.72981  Sterimol/L: 13.1892 
 
 Surface and Volume Properties
  Accessible surface: 483.406  Positive charged surface: 304.512  Negative charged surface: 173.875  Volume: 252
  Hydrophobic surface: 300.509  Hydrophilic surface: 182.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00080485
ASINEX-ZINC00132669