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ASINEX-ZINC05001288

 MMsINC code: MMs00430426
Type: Neutral
Formula: C12H23N3O
SMILES:   O=C(NC1CCCCC1)N1CCC(N)CC1
InChI:   InChI=1/C12H23N3O/c13-10-6-8-15(9-7-10)12(16)14-11-4-2-1-3-5-11/h10-11H,1-9,13H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=-11.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.336 g/mol  logS: -1.21322  SlogP: 1.4518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834428  Sterimol/B1: 2.69118  Sterimol/B2: 3.52095  Sterimol/B3: 3.7068
  Sterimol/B4: 4.22198  Sterimol/L: 14.7267 
 
 Surface and Volume Properties
  Accessible surface: 463.49  Positive charged surface: 382.188  Negative charged surface: 81.3016  Volume: 236.875
  Hydrophobic surface: 371.442  Hydrophilic surface: 92.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00430427
ASINEX-ZINC05001288