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PUBCHEM-ZINC05117214

 MMsINC code: MMs03204803
Type: Ionized
Formula: C14H16N5+
SMILES:   [NH3+]CCc1[nH]c(nc1)-c1ccc(cc1)-c1[nH]ccn1
InChI:   InChI=1/C14H15N5/c15-6-5-12-9-18-14(19-12)11-3-1-10(2-4-11)13-16-7-8-17-13/h1-4,7-9H,5-6,15H2,(H,16,17)(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.317 g/mol  logS: -3.81956  SlogP: 1.25117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135441  Sterimol/B1: 2.75828  Sterimol/B2: 2.83187  Sterimol/B3: 2.94595
  Sterimol/B4: 4.91251  Sterimol/L: 17.7621 
 
 Surface and Volume Properties
  Accessible surface: 513.387  Positive charged surface: 392.26  Negative charged surface: 121.127  Volume: 253.375
  Hydrophobic surface: 341.191  Hydrophilic surface: 172.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03204802
PUBCHEM-ZINC05117214