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CHEMBLOCK-ZINC01079820

 MMsINC code: MMs00514952
Type: Neutral
Formula: C16H16N8+2
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)-n1cc[nH+]c1)N(C)c1ccccc1
InChI:   InChI=1/C16H14N8/c1-22(13-5-3-2-4-6-13)14-19-15(23-9-7-17-11-23)21-16(20-14)24-10-8-18-12-24/h2-12H,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.1891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.36 g/mol  logS: -4.60209  SlogP: 0.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324452  Sterimol/B1: 2.13775  Sterimol/B2: 2.8386  Sterimol/B3: 3.28061
  Sterimol/B4: 10.6037  Sterimol/L: 16.0954 
 
 Surface and Volume Properties
  Accessible surface: 567.07  Positive charged surface: 484.49  Negative charged surface: 82.5799  Volume: 306.5
  Hydrophobic surface: 312.437  Hydrophilic surface: 254.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00514953
CHEMBLOCK-ZINC01079820