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ASINEX-ZINC03908396

 MMsINC code: MMs00294446
Type: Neutral
Formula: C13H12N3+
SMILES:   [nH+]1c2c([nH]c1-c1cccnc1)cc(cc2)C
InChI:   InChI=1/C13H11N3/c1-9-4-5-11-12(7-9)16-13(15-11)10-3-2-6-14-8-10/h2-8H,1H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.26 g/mol  logS: -3.68163  SlogP: 2.35242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160263  Sterimol/B1: 2.48008  Sterimol/B2: 2.60847  Sterimol/B3: 2.70174
  Sterimol/B4: 5.23683  Sterimol/L: 14.8355 
 
 Surface and Volume Properties
  Accessible surface: 433.267  Positive charged surface: 297.705  Negative charged surface: 135.562  Volume: 211.625
  Hydrophobic surface: 350.611  Hydrophilic surface: 82.656
 
 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


MMs00294447
ASINEX-ZINC03908396