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ASINEX-ZINC00196149

 MMsINC code: MMs00090086
Type: Neutral
Formula: C15H9N3O3
SMILES:   o1c(ccc1[N+](=O)[O-])-c1nc-2n(c1)C=Cc1c-2cccc1
InChI:   InChI=1/C15H9N3O3/c19-18(20)14-6-5-13(21-14)12-9-17-8-7-10-3-1-2-4-11(10)15(17)16-12/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.255 g/mol  logS: -6.02786  SlogP: 3.6596  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24645e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09995  Sterimol/B3: 3.50085
  Sterimol/B4: 5.98129  Sterimol/L: 16.5407 
 
 Surface and Volume Properties
  Accessible surface: 496.033  Positive charged surface: 226.935  Negative charged surface: 269.098  Volume: 248.25
  Hydrophobic surface: 350.069  Hydrophilic surface: 145.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.