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NCID-ZINC01703698

 MMsINC code: MMs02332709
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(CCOc1ccc([N+](=O)[O-])cc1)c1cc(N)ccc1
InChI:   InChI=1/C14H14N2O4/c15-11-2-1-3-14(10-11)20-9-8-19-13-6-4-12(5-7-13)16(17)18/h1-7,10H,8-9,15H2

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Potential Energy
Epot(MMFF94)=86.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -3.79109  SlogP: 2.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355717  Sterimol/B1: 2.56675  Sterimol/B2: 2.58792  Sterimol/B3: 3.59166
  Sterimol/B4: 5.37843  Sterimol/L: 17.2894 
 
 Surface and Volume Properties
  Accessible surface: 519.887  Positive charged surface: 290.314  Negative charged surface: 229.574  Volume: 251.25
  Hydrophobic surface: 364.603  Hydrophilic surface: 155.284
 
 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.