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IBS-ZINC06665434

 MMsINC code: MMs01964390
Type: Neutral
Formula: C15H13N6+
SMILES:   [nH+]1ccn(c1C)-c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C15H12N6/c1-11-16-7-8-20(11)14-13-9-19-21(15(13)18-10-17-14)12-5-3-2-4-6-12/h2-10H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.311 g/mol  logS: -3.65408  SlogP: 1.72872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771324  Sterimol/B1: 2.3521  Sterimol/B2: 2.86103  Sterimol/B3: 3.10144
  Sterimol/B4: 5.89415  Sterimol/L: 15.9599 
 
 Surface and Volume Properties
  Accessible surface: 499.461  Positive charged surface: 356.06  Negative charged surface: 138.292  Volume: 265.625
  Hydrophobic surface: 358.288  Hydrophilic surface: 141.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01964391
IBS-ZINC06665434