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PUBCHEM-ZINC05598967

 MMsINC code: MMs03318942
Type: Neutral
Formula: C11H14N2O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N/C(CC)C
InChI:   InChI=1/C11H14N2O3/c1-3-8(2)12-7-9-6-10(13(15)16)4-5-11(9)14/h4-8,14H,3H2,1-2H3/b12-7-/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -2.77023  SlogP: 2.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206693  Sterimol/B1: 2.14386  Sterimol/B2: 3.46569  Sterimol/B3: 5.06561
  Sterimol/B4: 6.39986  Sterimol/L: 10.6573 
 
 Surface and Volume Properties
  Accessible surface: 416.04  Positive charged surface: 237.661  Negative charged surface: 178.378  Volume: 210.875
  Hydrophobic surface: 238.031  Hydrophilic surface: 178.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.