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CHEMBRIDGE-ZINC02868427

 MMsINC code: MMs00729878
Type: Neutral
Formula: C16H16N2O3
SMILES:   o1c2c(cc1C1=[N+]([O-])C3C([N+]([O-])=C1)CCCC3)cccc2
InChI:   InChI=1/C16H16N2O3/c19-17-10-14(18(20)13-7-3-2-6-12(13)17)16-9-11-5-1-4-8-15(11)21-16/h1,4-5,8-10,12-13H,2-3,6-7H2/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=67.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.315 g/mol  logS: -5.28147  SlogP: 2.6381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713099  Sterimol/B1: 3.48351  Sterimol/B2: 4.07711  Sterimol/B3: 4.29774
  Sterimol/B4: 5.08146  Sterimol/L: 14.5546 
 
 Surface and Volume Properties
  Accessible surface: 494.158  Positive charged surface: 287.771  Negative charged surface: 200.822  Volume: 260.625
  Hydrophobic surface: 432.063  Hydrophilic surface: 62.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.