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PUBCHEM-ZINC03125015

 MMsINC code: MMs02997600
Type: Neutral
Formula: C18H9N3O2
SMILES:   O=[N+]([O-])c1c2c3c(-c4nc5c(nc4-c3ccc2)cccc5)cc1
InChI:   InChI=1/C18H9N3O2/c22-21(23)15-9-8-12-16-10(15)4-3-5-11(16)17-18(12)20-14-7-2-1-6-13(14)19-17/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.289 g/mol  logS: -6.49705  SlogP: 4.3386  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.51932e-06  Sterimol/B1: 2.09729  Sterimol/B2: 2.10927  Sterimol/B3: 4.55655
  Sterimol/B4: 5.17136  Sterimol/L: 15.3657 
 
 Surface and Volume Properties
  Accessible surface: 486.298  Positive charged surface: 214.012  Negative charged surface: 251.198  Volume: 263.75
  Hydrophobic surface: 361.434  Hydrophilic surface: 124.864
 
 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.