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PUBCHEM-ZINC04180792

 MMsINC code: MMs03096686
Type: Neutral
Formula: C12H15N3O4
SMILES:   O1CCN(CC1)c1cccc(NC(=O)C)c1[N+](=O)[O-]
InChI:   InChI=1/C12H15N3O4/c1-9(16)13-10-3-2-4-11(12(10)15(17)18)14-5-7-19-8-6-14/h2-4H,5-8H2,1H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -2.60345  SlogP: 1.3898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983931  Sterimol/B1: 3.3757  Sterimol/B2: 3.49286  Sterimol/B3: 3.77921
  Sterimol/B4: 5.8681  Sterimol/L: 14.1254 
 
 Surface and Volume Properties
  Accessible surface: 465.861  Positive charged surface: 296.609  Negative charged surface: 169.252  Volume: 236.875
  Hydrophobic surface: 332.788  Hydrophilic surface: 133.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.