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PUBCHEM-ZINC06080304

 MMsINC code: MMs03533022
Type: Ionized
Formula: C16H17N4+
SMILES:   [NH2+](Cc1n(ccc1)-c1cccnc1)Cc1ncccc1
InChI:   InChI=1/C16H16N4/c1-2-9-19-14(5-1)11-18-13-16-7-4-10-20(16)15-6-3-8-17-12-15/h1-10,12,18H,11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.34 g/mol  logS: -0.81954  SlogP: 2.0637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195795  Sterimol/B1: 3.83394  Sterimol/B2: 4.30226  Sterimol/B3: 5.49254
  Sterimol/B4: 5.8138  Sterimol/L: 13.2432 
 
 Surface and Volume Properties
  Accessible surface: 519.924  Positive charged surface: 350.727  Negative charged surface: 169.197  Volume: 275.5
  Hydrophobic surface: 455.607  Hydrophilic surface: 64.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03533021
PUBCHEM-ZINC06080304