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PUBCHEM-ZINC05481353

 MMsINC code: MMs03281803
Type: Neutral
Formula: C11H14N2O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\C(C)(C)C
InChI:   InChI=1/C11H14N2O3/c1-11(2,3)12-7-8-6-9(13(15)16)4-5-10(8)14/h4-7,14H,1-3H3/b12-7+

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Potential Energy
Epot(MMFF94)=71.3042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -2.89567  SlogP: 2.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721196  Sterimol/B1: 2.34335  Sterimol/B2: 3.58867  Sterimol/B3: 4.90047
  Sterimol/B4: 5.20519  Sterimol/L: 13.6493 
 
 Surface and Volume Properties
  Accessible surface: 437.068  Positive charged surface: 241.133  Negative charged surface: 195.935  Volume: 212.75
  Hydrophobic surface: 258.259  Hydrophilic surface: 178.809
 
 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.