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PUBCHEM-ZINC06224191

 MMsINC code: MMs03619218
Type: Neutral
Formula: C13H17N3O5
SMILES:   OC(=O)C(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(CC)C
InChI:   InChI=1/C13H17N3O5/c1-3-8(2)11(12(17)18)15-13(19)14-9-4-6-10(7-5-9)16(20)21/h4-8,11H,3H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.295 g/mol  logS: -3.46023  SlogP: 2.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440876  Sterimol/B1: 2.25169  Sterimol/B2: 3.62353  Sterimol/B3: 4.44144
  Sterimol/B4: 4.92477  Sterimol/L: 17.3785 
 
 Surface and Volume Properties
  Accessible surface: 518.611  Positive charged surface: 285.219  Negative charged surface: 233.392  Volume: 262
  Hydrophobic surface: 275.594  Hydrophilic surface: 243.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03619219
PUBCHEM-ZINC06224191