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ASINEX-ZINC00301601

 MMsINC code: MMs00113959
Type: Tautomer
Formula: C16H16N4+2
SMILES:   [nH+]1c2c(n(C)c1-c1[nH+]c3c(n1C)cccc3)cccc2
InChI:   InChI=1/C16H14N4/c1-19-13-9-5-3-7-11(13)17-15(19)16-18-12-8-4-6-10-14(12)20(16)2/h3-10H,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -4.90846  SlogP: 2.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563323  Sterimol/B1: 2.2195  Sterimol/B2: 2.2658  Sterimol/B3: 3.95833
  Sterimol/B4: 6.61296  Sterimol/L: 15.438 
 
 Surface and Volume Properties
  Accessible surface: 492.092  Positive charged surface: 347.398  Negative charged surface: 144.694  Volume: 267.625
  Hydrophobic surface: 388.011  Hydrophilic surface: 104.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00113958
ASINEX-ZINC00301601