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PUBCHEM-ZINC05279942

 MMsINC code: MMs03231044
Type: Neutral
Formula: C25H20N4
SMILES:   N(/Nc1ccccc1)=C(\N=Nc1ccccc1)/c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H20N4/c1-4-10-20(11-5-1)21-16-18-22(19-17-21)25(28-26-23-12-6-2-7-13-23)29-27-24-14-8-3-9-15-24/h1-19,26H/b28-25-,29-27+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.463 g/mol  logS: -7.65133  SlogP: 6.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114238  Sterimol/B1: 2.60799  Sterimol/B2: 2.69655  Sterimol/B3: 5.60726
  Sterimol/B4: 9.77887  Sterimol/L: 18.7972 
 
 Surface and Volume Properties
  Accessible surface: 684.542  Positive charged surface: 346.908  Negative charged surface: 328.621  Volume: 384
  Hydrophobic surface: 656.424  Hydrophilic surface: 28.118
 
 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.