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NCID-ZINC04726506

 MMsINC code: MMs02398478
Type: Neutral
Formula: C19H16N4
SMILES:   N(/Nc1ccccc1)=C(/N=Nc1ccccc1)\c1ccccc1
InChI:   InChI=1/C19H16N4/c1-4-10-16(11-5-1)19(22-20-17-12-6-2-7-13-17)23-21-18-14-8-3-9-15-18/h1-15,20H/b22-19+,23-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.365 g/mol  logS: -5.22495  SlogP: 5.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16708  Sterimol/B1: 3.39471  Sterimol/B2: 3.56786  Sterimol/B3: 4.49405
  Sterimol/B4: 7.76373  Sterimol/L: 13.4625 
 
 Surface and Volume Properties
  Accessible surface: 537.215  Positive charged surface: 282.023  Negative charged surface: 255.192  Volume: 300.25
  Hydrophobic surface: 509.364  Hydrophilic surface: 27.851
 
 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.