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CHEMBLOCK-ZINC00037305

 MMsINC code: MMs00487850
Type: Neutral
Formula: C17H12N5+
SMILES:   [nH+]1c2n(N=C3c4c(NC3=N2)cccc4)cc1-c1ccccc1
InChI:   InChI=1/C17H11N5/c1-2-6-11(7-3-1)14-10-22-17(19-14)20-16-15(21-22)12-8-4-5-9-13(12)18-16/h1-10H,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.318 g/mol  logS: -5.78564  SlogP: 2.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00540524  Sterimol/B1: 2.47275  Sterimol/B2: 2.51297  Sterimol/B3: 3.83771
  Sterimol/B4: 4.32751  Sterimol/L: 17.9002 
 
 Surface and Volume Properties
  Accessible surface: 517.48  Positive charged surface: 320.549  Negative charged surface: 196.932  Volume: 270.125
  Hydrophobic surface: 373.149  Hydrophilic surface: 144.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00487851
CHEMBLOCK-ZINC00037305