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CHEMBLOCK-ZINC01425311

 MMsINC code: MMs00520574
Type: Neutral
Formula: C18H16N7+
SMILES:   [nH+]1c2c(n3c1N=C(NC3c1c[nH]nc1-c1ccccc1)N)cccc2
InChI:   InChI=1/C18H15N7/c19-17-22-16(12-10-20-24-15(12)11-6-2-1-3-7-11)25-14-9-5-4-8-13(14)21-18(25)23-17/h1-10,16H,(H,20,24)(H3,19,21,22,23)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-56.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.375 g/mol  logS: -5.1487  SlogP: 2.0373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238513  Sterimol/B1: 2.54396  Sterimol/B2: 6.02573  Sterimol/B3: 6.4427
  Sterimol/B4: 6.78979  Sterimol/L: 12.823 
 
 Surface and Volume Properties
  Accessible surface: 550.728  Positive charged surface: 348.811  Negative charged surface: 201.917  Volume: 310.75
  Hydrophobic surface: 319.159  Hydrophilic surface: 231.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00520575
CHEMBLOCK-ZINC01425311