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IFLAB-ZINC00141368

 MMsINC code: MMs01975090
Type: Neutral
Formula: C11H12N3+
SMILES:   [nH+]1c2c(n(CC)c1CC#N)cccc2
InChI:   InChI=1/C11H11N3/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12/h3-6H,2,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.238 g/mol  logS: -2.24563  SlogP: 1.80775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11279  Sterimol/B1: 2.25734  Sterimol/B2: 2.33703  Sterimol/B3: 4.75961
  Sterimol/B4: 6.3824  Sterimol/L: 11.3004 
 
 Surface and Volume Properties
  Accessible surface: 398.024  Positive charged surface: 254.449  Negative charged surface: 143.575  Volume: 195.375
  Hydrophobic surface: 253.004  Hydrophilic surface: 145.02
 
 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


MMs01975091
IFLAB-ZINC00141368