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CHEMBRIDGE-ZINC04998311

 MMsINC code: MMs00824813
Type: Neutral
Formula: C12H15N3O4
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H15N3O4/c1-9(16)13-10-2-3-11(12(8-10)15(17)18)14-4-6-19-7-5-14/h2-3,8H,4-7H2,1H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.13 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: 0.081298  Sterimol/B1: 2.8439  Sterimol/B2: 3.40811  Sterimol/B3: 3.66951
  Sterimol/B4: 6.10086  Sterimol/L: 14.0638 
 
 Surface and Volume Properties
  Accessible surface: 462.685  Positive charged surface: 304.378  Negative charged surface: 158.307  Volume: 238.75
  Hydrophobic surface: 323.086  Hydrophilic surface: 139.599
 
 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.