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ASINEX-ZINC00055154

 MMsINC code: MMs00066268
Type: Ionized
Formula: C12H16N3O4+
SMILES:   O1CC[NH+](CC1)CC(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H15N3O4/c16-12(9-14-4-6-19-7-5-14)13-10-2-1-3-11(8-10)15(17)18/h1-3,8H,4-7,9H2,(H,13,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.277 g/mol  logS: -2.54218  SlogP: -0.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504983  Sterimol/B1: 2.53356  Sterimol/B2: 2.79863  Sterimol/B3: 4.07121
  Sterimol/B4: 5.98792  Sterimol/L: 16.2456 
 
 Surface and Volume Properties
  Accessible surface: 485.435  Positive charged surface: 310.717  Negative charged surface: 174.718  Volume: 245.625
  Hydrophobic surface: 331.531  Hydrophilic surface: 153.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00066267
ASINEX-ZINC00055154