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ASINEX-ZINC00180953

 MMsINC code: MMs00086163
Type: Neutral
Formula: C15H11N3O4
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)n1c2c(nc1)cccc2
InChI:   InChI=1/C15H11N3O4/c1-22-14-7-6-10(8-13(14)18(20)21)15(19)17-9-16-11-4-2-3-5-12(11)17/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.27 g/mol  logS: -4.69441  SlogP: 2.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117849  Sterimol/B1: 3.59395  Sterimol/B2: 3.95523  Sterimol/B3: 4.17196
  Sterimol/B4: 5.36757  Sterimol/L: 14.5061 
 
 Surface and Volume Properties
  Accessible surface: 500.373  Positive charged surface: 272.601  Negative charged surface: 227.772  Volume: 257.625
  Hydrophobic surface: 358.297  Hydrophilic surface: 142.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.