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IBS-ZINC04785992

 MMsINC code: MMs01893405
Type: Neutral
Formula: C12H25N3O
SMILES:   O\N=C(/N)\CCCCCCN1CCCCC1
InChI:   InChI=1/C12H25N3O/c13-12(14-16)8-4-1-2-5-9-15-10-6-3-7-11-15/h16H,1-11H2,(H2,13,14)

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Potential Energy
Epot(MMFF94)=18.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.352 g/mol  logS: -1.33881  SlogP: 2.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052368  Sterimol/B1: 3.16306  Sterimol/B2: 3.2941  Sterimol/B3: 3.36146
  Sterimol/B4: 4.22047  Sterimol/L: 16.505 
 
 Surface and Volume Properties
  Accessible surface: 513.743  Positive charged surface: 421.024  Negative charged surface: 92.7194  Volume: 248.875
  Hydrophobic surface: 369.836  Hydrophilic surface: 143.907
 
 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


MMs01893406
IBS-ZINC04785992