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ASINEX-ZINC05000504

 MMsINC code: MMs00429562
Type: Neutral
Formula: C17H19N5O3
SMILES:   O1CCN(CC1)CC(=O)Nc1ccccc1NC(=O)c1nccnc1
InChI:   InChI=1/C17H19N5O3/c23-16(12-22-7-9-25-10-8-22)20-13-3-1-2-4-14(13)21-17(24)15-11-18-5-6-19-15/h1-6,11H,7-10,12H2,(H,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=153.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -1.38297  SlogP: 0.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460134  Sterimol/B1: 2.4534  Sterimol/B2: 3.25668  Sterimol/B3: 4.32546
  Sterimol/B4: 10.0323  Sterimol/L: 16.433 
 
 Surface and Volume Properties
  Accessible surface: 601.984  Positive charged surface: 469.222  Negative charged surface: 132.762  Volume: 315
  Hydrophobic surface: 488.096  Hydrophilic surface: 113.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs00429563
ASINEX-ZINC05000504