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ASINEX-ZINC00291830

 MMsINC code: MMs00110900
Type: Neutral
Formula: C14H14N3+
SMILES:   [nH+]1c(C)c(C)c(-c2ccccc2)c(C#N)c1N
InChI:   InChI=1/C14H13N3/c1-9-10(2)17-14(16)12(8-15)13(9)11-6-4-3-5-7-11/h3-7H,1-2H3,(H2,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.287 g/mol  logS: -3.38566  SlogP: 2.23842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11872  Sterimol/B1: 2.24478  Sterimol/B2: 3.53884  Sterimol/B3: 3.72821
  Sterimol/B4: 7.95073  Sterimol/L: 12.5409 
 
 Surface and Volume Properties
  Accessible surface: 445.151  Positive charged surface: 284.292  Negative charged surface: 160.326  Volume: 232.5
  Hydrophobic surface: 299.482  Hydrophilic surface: 145.669
 
 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


MMs00110901
ASINEX-ZINC00291830