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ACROSORGANICS-ZINC00225950

 MMsINC code: MMs00006514
Type: Neutral
Formula: C12H9N3
SMILES:   [nH]1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C12H9N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-8H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.225 g/mol  logS: -3.2009  SlogP: 2.6249  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.60833e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09824  Sterimol/B3: 3.31245
  Sterimol/B4: 4.59824  Sterimol/L: 13.7109 
 
 Surface and Volume Properties
  Accessible surface: 408.397  Positive charged surface: 244.877  Negative charged surface: 163.52  Volume: 191.75
  Hydrophobic surface: 351.165  Hydrophilic surface: 57.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00006515
ACROSORGANICS-ZINC00225950