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ENAMINE-ZINC04965020

 MMsINC code: MMs01570323
Type: Neutral
Formula: C11H9N3O5
SMILES:   O(C(=O)C)CC(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChI:   InChI=1/C11H9N3O5/c1-7(15)19-6-11(16)13-10-3-2-9(14(17)18)4-8(10)5-12/h2-4H,6H2,1H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=72.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.209 g/mol  logS: -3.14366  SlogP: 0.968084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141895  Sterimol/B1: 2.53291  Sterimol/B2: 3.08957  Sterimol/B3: 3.29861
  Sterimol/B4: 6.68029  Sterimol/L: 16.1279 
 
 Surface and Volume Properties
  Accessible surface: 473.478  Positive charged surface: 226.421  Negative charged surface: 247.057  Volume: 220.5
  Hydrophobic surface: 232.907  Hydrophilic surface: 240.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.