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ASINEX-ZINC04904906

 MMsINC code: MMs00400658
Type: Neutral
Formula: C16H21N5O3
SMILES:   O(CCOC(=O)c1ccccc1)c1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C16H21N5O3/c1-3-17-14-19-15(18-4-2)21-16(20-14)24-11-10-23-13(22)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-31.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.376 g/mol  logS: -4.72921  SlogP: 1.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797521  Sterimol/B1: 2.50937  Sterimol/B2: 3.3486  Sterimol/B3: 5.08607
  Sterimol/B4: 11.697  Sterimol/L: 16.8751 
 
 Surface and Volume Properties
  Accessible surface: 652.776  Positive charged surface: 466.497  Negative charged surface: 186.278  Volume: 320.875
  Hydrophobic surface: 451.655  Hydrophilic surface: 201.121
 
 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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Ions/Tautomers related molecules: no related molecules available.