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ASINEX-ZINC02268388

 MMsINC code: MMs00266787
Type: Neutral
Formula: C16H21N5O3
SMILES:   O(CCOC(=O)c1ccccc1)c1nc(nc(n1)N(C)C)N(C)C
InChI:   InChI=1/C16H21N5O3/c1-20(2)14-17-15(21(3)4)19-16(18-14)24-11-10-23-13(22)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3

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Potential Energy
Epot(MMFF94)=-4.23732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.376 g/mol  logS: -4.33669  SlogP: 1.2394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727139  Sterimol/B1: 3.09014  Sterimol/B2: 3.62835  Sterimol/B3: 5.10279
  Sterimol/B4: 7.64846  Sterimol/L: 17.2438 
 
 Surface and Volume Properties
  Accessible surface: 635.391  Positive charged surface: 507.264  Negative charged surface: 128.127  Volume: 324.375
  Hydrophobic surface: 547.495  Hydrophilic surface: 87.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.