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IBS-ZINC04834586

 MMsINC code: MMs01899711
Type: Neutral
Formula: C18H14N4O2
SMILES:   O=[N+]([O-])c1ccc(Nc2ccccc2N=Nc2ccccc2)cc1
InChI:   InChI=1/C18H14N4O2/c23-22(24)16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)21-20-15-6-2-1-3-7-15/h1-13,19H/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.336 g/mol  logS: -5.68823  SlogP: 5.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222242  Sterimol/B1: 2.85989  Sterimol/B2: 2.89345  Sterimol/B3: 3.22593
  Sterimol/B4: 8.38772  Sterimol/L: 17.7242 
 
 Surface and Volume Properties
  Accessible surface: 568.634  Positive charged surface: 264.327  Negative charged surface: 304.307  Volume: 299.125
  Hydrophobic surface: 478.208  Hydrophilic surface: 90.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.