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MAYBRIDGE-ZINC00085270

 MMsINC code: MMs02129522
Type: Neutral
Formula: C20H15N4+
SMILES:   [nH+]1c2c([nH]c1-c1ccccc1)cc1[nH]c(nc1c2)-c1ccccc1
InChI:   InChI=1/C20H14N4/c1-3-7-13(8-4-1)19-21-15-11-17-18(12-16(15)22-19)24-20(23-17)14-9-5-2-6-10-14/h1-12H,(H,21,22)(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.368 g/mol  logS: -7.57121  SlogP: 4.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00543564  Sterimol/B1: 2.58433  Sterimol/B2: 2.59176  Sterimol/B3: 3.89984
  Sterimol/B4: 4.03326  Sterimol/L: 20.2556 
 
 Surface and Volume Properties
  Accessible surface: 575.051  Positive charged surface: 338.785  Negative charged surface: 236.266  Volume: 308.25
  Hydrophobic surface: 475.318  Hydrophilic surface: 99.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02129523
MAYBRIDGE-ZINC00085270