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ASINEX-ZINC00050724

 MMsINC code: MMs00065006
Type: Neutral
Formula: C12H10N3+
SMILES:   [nH+]1c2c([nH]c1-c1cccnc1)cccc2
InChI:   InChI=1/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.233 g/mol  logS: -3.20771  SlogP: 2.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015289  Sterimol/B1: 2.31582  Sterimol/B2: 2.7392  Sterimol/B3: 3.31557
  Sterimol/B4: 4.61126  Sterimol/L: 13.6812 
 
 Surface and Volume Properties
  Accessible surface: 403.409  Positive charged surface: 269.703  Negative charged surface: 133.706  Volume: 195.75
  Hydrophobic surface: 320.803  Hydrophilic surface: 82.606
 
 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


MMs00065007
ASINEX-ZINC00050724