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NANOSIN-ZINC03177480

 MMsINC code: MMs02202916
Type: Neutral
Formula: C20H15NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C\c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H15NO2/c22-21(23)20-14-10-17(11-15-20)7-6-16-8-12-19(13-9-16)18-4-2-1-3-5-18/h1-15H/b7-6+

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Potential Energy
Epot(MMFF94)=110.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.345 g/mol  logS: -7.47567  SlogP: 5.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.29063e-07  Sterimol/B1: 2.10223  Sterimol/B2: 2.10317  Sterimol/B3: 3.61344
  Sterimol/B4: 4.35689  Sterimol/L: 20.0186 
 
 Surface and Volume Properties
  Accessible surface: 563.814  Positive charged surface: 226.432  Negative charged surface: 326.311  Volume: 297.25
  Hydrophobic surface: 480.795  Hydrophilic surface: 83.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.