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ASINEX-ZINC00281279

 MMsINC code: MMs00107302
Type: Neutral
Formula: C12H16N3O2+
SMILES:   O=[N+]([O-])c1cc2[n+](CC)c(n(c2cc1)CC)C
InChI:   InChI=1/C12H16N3O2/c1-4-13-9(3)14(5-2)12-8-10(15(16)17)6-7-11(12)13/h6-8H,4-5H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=42.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.279 g/mol  logS: -3.00515  SlogP: 2.71802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880551  Sterimol/B1: 2.15699  Sterimol/B2: 2.2053  Sterimol/B3: 3.45118
  Sterimol/B4: 8.28331  Sterimol/L: 11.8793 
 
 Surface and Volume Properties
  Accessible surface: 446.516  Positive charged surface: 263.614  Negative charged surface: 182.902  Volume: 228.5
  Hydrophobic surface: 282.795  Hydrophilic surface: 163.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.