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NCID-ZINC05848570

 MMsINC code: MMs02507264
Type: Neutral
Formula: C14H14N2O3
SMILES:   OCc1ccccc1N=[N+]([O-])c1ccccc1CO
InChI:   InChI=1/C14H14N2O3/c17-9-11-5-1-3-7-13(11)15-16(19)14-8-4-2-6-12(14)10-18/h1-8,17-18H,9-10H2/b16-15-

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Potential Energy
Epot(MMFF94)=93.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -3.15301  SlogP: 3.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353441  Sterimol/B1: 2.42119  Sterimol/B2: 3.19803  Sterimol/B3: 3.23239
  Sterimol/B4: 6.49272  Sterimol/L: 13.2354 
 
 Surface and Volume Properties
  Accessible surface: 479.435  Positive charged surface: 288.593  Negative charged surface: 190.841  Volume: 241.75
  Hydrophobic surface: 357.844  Hydrophilic surface: 121.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.