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PUBCHEM-ZINC05127883

 MMsINC code: MMs03206317
Type: Ionized
Formula: C12H17N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC1CCCCC1[NH3+]
InChI:   InChI=1/C12H16N4O4/c13-9-3-1-2-4-10(9)14-11-6-5-8(15(17)18)7-12(11)16(19)20/h5-7,9-10,14H,1-4,13H2/p+1/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.292 g/mol  logS: -3.38469  SlogP: 1.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996634  Sterimol/B1: 2.59946  Sterimol/B2: 2.92092  Sterimol/B3: 4.13159
  Sterimol/B4: 6.21657  Sterimol/L: 14.5411 
 
 Surface and Volume Properties
  Accessible surface: 483.06  Positive charged surface: 276.211  Negative charged surface: 206.849  Volume: 249
  Hydrophobic surface: 273.953  Hydrophilic surface: 209.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03206316
PUBCHEM-ZINC05127883