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PUBCHEM-ZINC05286106

 MMsINC code: MMs03233516
Type: Neutral
Formula: C18H16N5+
SMILES:   [n+]12cc([nH]c1n(c1c2cccc1)C)-c1nc2c(n1C)cccc2
InChI:   InChI=1/C18H15N5/c1-21-14-8-4-3-7-12(14)19-17(21)13-11-23-16-10-6-5-9-15(16)22(2)18(23)20-13/h3-11H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.361 g/mol  logS: -5.32926  SlogP: 3.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00791094  Sterimol/B1: 2.09416  Sterimol/B2: 2.49111  Sterimol/B3: 2.75434
  Sterimol/B4: 6.82235  Sterimol/L: 17.2813 
 
 Surface and Volume Properties
  Accessible surface: 540.797  Positive charged surface: 378.89  Negative charged surface: 161.907  Volume: 294.25
  Hydrophobic surface: 441.209  Hydrophilic surface: 99.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs03233517
PUBCHEM-ZINC05286106