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NIH-ZINC02868430

 MMsINC code: MMs02524563
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+/m0/s1

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Potential Energy
Epot(MMFF94)=67.6742 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: 0.0514751  Sterimol/B1: 3.28143  Sterimol/B2: 3.86637  Sterimol/B3: 3.87631
  Sterimol/B4: 4.49792  Sterimol/L: 15.5212 
 
 Surface and Volume Properties
  Accessible surface: 495.941  Positive charged surface: 291.019  Negative charged surface: 199.358  Volume: 262.75
  Hydrophobic surface: 433.509  Hydrophilic surface: 62.432
 
 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.