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ASINEX-ZINC00615685

 MMsINC code: MMs00141197
Type: Neutral
Formula: C11H21N5O
SMILES:   O(CC)c1nc(nc(n1)NCC)NC(C)(C)C
InChI:   InChI=1/C11H21N5O/c1-6-12-8-13-9(16-11(3,4)5)15-10(14-8)17-7-2/h6-7H2,1-5H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-43.6022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.323 g/mol  logS: -3.53477  SlogP: 1.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648923  Sterimol/B1: 2.09836  Sterimol/B2: 3.6239  Sterimol/B3: 3.62439
  Sterimol/B4: 8.86308  Sterimol/L: 14.3135 
 
 Surface and Volume Properties
  Accessible surface: 507.667  Positive charged surface: 386.393  Negative charged surface: 121.274  Volume: 247.625
  Hydrophobic surface: 312.224  Hydrophilic surface: 195.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.