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ASINEX-ZINC04384272

 MMsINC code: MMs00328884
Type: Neutral
Formula: C11H14N3+
SMILES:   [NH3+]CCc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C11H13N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -1.24079  SlogP: 0.65667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292175  Sterimol/B1: 2.64408  Sterimol/B2: 3.06712  Sterimol/B3: 3.50537
  Sterimol/B4: 4.8538  Sterimol/L: 14.2715 
 
 Surface and Volume Properties
  Accessible surface: 425.451  Positive charged surface: 299.521  Negative charged surface: 125.93  Volume: 198.875
  Hydrophobic surface: 316.676  Hydrophilic surface: 108.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00328885
ASINEX-ZINC04384272