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PUBCHEM-ZINC05483153

 MMsINC code: MMs03282368
Type: Neutral
Formula: C19H15N5O2
SMILES:   O=[N+]([O-])c1cc(ccc1)/C(=N/Nc1ccccc1)/N=Nc1ccccc1
InChI:   InChI=1/C19H15N5O2/c25-24(26)18-13-7-8-15(14-18)19(22-20-16-9-3-1-4-10-16)23-21-17-11-5-2-6-12-17/h1-14,20H/b22-19-,23-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.362 g/mol  logS: -6.01518  SlogP: 5.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121058  Sterimol/B1: 2.82242  Sterimol/B2: 2.86218  Sterimol/B3: 6.11224
  Sterimol/B4: 7.19164  Sterimol/L: 15.9918 
 
 Surface and Volume Properties
  Accessible surface: 600.014  Positive charged surface: 280.553  Negative charged surface: 319.462  Volume: 323.75
  Hydrophobic surface: 499.15  Hydrophilic surface: 100.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.