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ASINEX-ZINC04579262

 MMsINC code: MMs00353682
Type: Ionized
Formula: C14H20N3O3+
SMILES:   O(\N=C/1\CC([NH+](CC\1C)C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H19N3O3/c1-10-9-16(3)11(2)8-14(10)15-20-13-6-4-12(5-7-13)17(18)19/h4-7,10-11H,8-9H2,1-3H3/p+1/b15-14+/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -2.98716  SlogP: 1.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639603  Sterimol/B1: 2.21713  Sterimol/B2: 2.28373  Sterimol/B3: 4.77676
  Sterimol/B4: 6.97861  Sterimol/L: 16.1534 
 
 Surface and Volume Properties
  Accessible surface: 517.968  Positive charged surface: 328.774  Negative charged surface: 189.194  Volume: 272
  Hydrophobic surface: 364.1  Hydrophilic surface: 153.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00353681
ASINEX-ZINC04579262