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ASINEX-ZINC00028063

 MMsINC code: MMs00059515
Type: Tautomer
Formula: C13H12N3+
SMILES:   [nH+]1c(N)c(C#N)c(cc1C)-c1ccccc1
InChI:   InChI=1/C13H11N3/c1-9-7-11(10-5-3-2-4-6-10)12(8-14)13(15)16-9/h2-7H,1H3,(H2,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.26 g/mol  logS: -3.22519  SlogP: 1.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108837  Sterimol/B1: 2.16363  Sterimol/B2: 3.36391  Sterimol/B3: 3.75003
  Sterimol/B4: 7.72815  Sterimol/L: 12.4076 
 
 Surface and Volume Properties
  Accessible surface: 442.175  Positive charged surface: 274.051  Negative charged surface: 167.295  Volume: 217.375
  Hydrophobic surface: 292.293  Hydrophilic surface: 149.882
 
 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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Parent related molecule:


MMs00059514
ASINEX-ZINC00028063