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ASINEX-ZINC00801231

 MMsINC code: MMs00170269
Type: Neutral
Formula: C13H11N3
SMILES:   [nH]1c2c(nc1-c1ncccc1)cc(cc2)C
InChI:   InChI=1/C13H11N3/c1-9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11/h2-8H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.252 g/mol  logS: -3.67482  SlogP: 2.93332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00439248  Sterimol/B1: 2.10364  Sterimol/B2: 2.51224  Sterimol/B3: 2.83264
  Sterimol/B4: 5.26732  Sterimol/L: 14.8108 
 
 Surface and Volume Properties
  Accessible surface: 434.825  Positive charged surface: 268.673  Negative charged surface: 166.152  Volume: 208.25
  Hydrophobic surface: 378.919  Hydrophilic surface: 55.906
 
 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


MMs00170270
ASINEX-ZINC00801231