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NCID-ZINC01703073

 MMsINC code: MMs02332222
Type: Neutral
Formula: C14H14N2O4
SMILES:   O(CCOc1cc([N+](=O)[O-])ccc1)c1cc(N)ccc1
InChI:   InChI=1/C14H14N2O4/c15-11-3-1-5-13(9-11)19-7-8-20-14-6-2-4-12(10-14)16(17)18/h1-6,9-10H,7-8,15H2

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Potential Energy
Epot(MMFF94)=84.6664 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: 0.0452508  Sterimol/B1: 2.41528  Sterimol/B2: 2.9522  Sterimol/B3: 3.99075
  Sterimol/B4: 5.74461  Sterimol/L: 16.4562 
 
 Surface and Volume Properties
  Accessible surface: 519.477  Positive charged surface: 289.916  Negative charged surface: 229.561  Volume: 251.125
  Hydrophobic surface: 364.167  Hydrophilic surface: 155.31
 
 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.