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PUBCHEM-ZINC05479919

 MMsINC code: MMs03281261
Type: Neutral
Formula: C11H13N3O4
SMILES:   O(C(=O)C\C(=N\Nc1ccc([N+](=O)[O-])cc1)\C)C
InChI:   InChI=1/C11H13N3O4/c1-8(7-11(15)18-2)12-13-9-3-5-10(6-4-9)14(16)17/h3-6,13H,7H2,1-2H3/b12-8-

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Potential Energy
Epot(MMFF94)=69.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -2.62549  SlogP: 1.9457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574237  Sterimol/B1: 2.23595  Sterimol/B2: 2.80936  Sterimol/B3: 3.4584
  Sterimol/B4: 7.71612  Sterimol/L: 14.1374 
 
 Surface and Volume Properties
  Accessible surface: 481.578  Positive charged surface: 272.973  Negative charged surface: 208.605  Volume: 228.5
  Hydrophobic surface: 353.202  Hydrophilic surface: 128.376
 
 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.