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PUBCHEM-ZINC06452542

 MMsINC code: MMs03741295
Type: Neutral
Formula: C23H16N5+
SMILES:   [n+]1(cc(ccc1)Cc1ccccc1)-c1nc2c(nc1C(C#N)=C=N)cccc2
InChI:   InChI=1/C23H16N5/c24-14-19(15-25)22-23(27-21-11-5-4-10-20(21)26-22)28-12-6-9-18(16-28)13-17-7-2-1-3-8-17/h1-12,16,24H,13H2/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.416 g/mol  logS: -4.0818  SlogP: 3.65272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658848  Sterimol/B1: 2.39743  Sterimol/B2: 4.11355  Sterimol/B3: 5.1883
  Sterimol/B4: 7.95219  Sterimol/L: 15.5508 
 
 Surface and Volume Properties
  Accessible surface: 627.251  Positive charged surface: 360.537  Negative charged surface: 266.714  Volume: 355.875
  Hydrophobic surface: 438.435  Hydrophilic surface: 188.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.