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ASINEX-ZINC00172854

 MMsINC code: MMs00084167
Type: Neutral
Formula: C15H12N3+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(=Nc1c-2cccc1)C
InChI:   InChI=1/C15H11N3/c1-10-16-12-7-3-2-6-11(12)15-17-13-8-4-5-9-14(13)18(10)15/h2-9H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.282 g/mol  logS: -5.02766  SlogP: 3.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00590292  Sterimol/B1: 2.35207  Sterimol/B2: 2.3818  Sterimol/B3: 2.38206
  Sterimol/B4: 7.67212  Sterimol/L: 13.6829 
 
 Surface and Volume Properties
  Accessible surface: 436.827  Positive charged surface: 263.416  Negative charged surface: 173.411  Volume: 232.875
  Hydrophobic surface: 375.676  Hydrophilic surface: 61.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00084168
ASINEX-ZINC00172854