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PUBCHEM-ZINC05951340

 MMsINC code: MMs03457513
Type: Neutral
Formula: C12H17N3O4
SMILES:   O(NC(=O)Nc1ccc([N+](=O)[O-])cc1)CCCCC
InChI:   InChI=1/C12H17N3O4/c1-2-3-4-9-19-14-12(16)13-10-5-7-11(8-6-10)15(17)18/h5-8H,2-4,9H2,1H3,(H2,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -4.0324  SlogP: 2.8381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128131  Sterimol/B1: 2.7153  Sterimol/B2: 2.85467  Sterimol/B3: 3.84556
  Sterimol/B4: 4.05134  Sterimol/L: 19.8873 
 
 Surface and Volume Properties
  Accessible surface: 536.034  Positive charged surface: 324.698  Negative charged surface: 211.335  Volume: 249
  Hydrophobic surface: 346.49  Hydrophilic surface: 189.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.