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PUBCHEM-ZINC02018020

 MMsINC code: MMs02853702
Type: Ionized
Formula: C13H16N3+
SMILES:   [NH+](CCc1c2cc(ccc2[nH]c1)C#N)(C)C
InChI:   InChI=1/C13H15N3/c1-16(2)6-5-11-9-15-13-4-3-10(8-14)7-12(11)13/h3-4,7,9,15H,5-6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.292 g/mol  logS: -1.93424  SlogP: 0.726554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831258  Sterimol/B1: 2.44226  Sterimol/B2: 4.21389  Sterimol/B3: 5.07004
  Sterimol/B4: 6.04548  Sterimol/L: 13.0513 
 
 Surface and Volume Properties
  Accessible surface: 455.499  Positive charged surface: 324.446  Negative charged surface: 126.68  Volume: 231.625
  Hydrophobic surface: 272.111  Hydrophilic surface: 183.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02853701
PUBCHEM-ZINC02018020