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NCID-ZINC01724076

 MMsINC code: MMs02348118
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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Potential Energy
Epot(MMFF94)=60.651 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: 0.136253  Sterimol/B1: 2.38396  Sterimol/B2: 3.37078  Sterimol/B3: 5.21886
  Sterimol/B4: 5.91928  Sterimol/L: 13.5586 
 
 Surface and Volume Properties
  Accessible surface: 445.065  Positive charged surface: 257.339  Negative charged surface: 187.727  Volume: 214.375
  Hydrophobic surface: 280.826  Hydrophilic surface: 164.239
 
 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.