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PUBCHEM-ZINC05116399

 MMsINC code: MMs03204146
Type: Ionized
Formula: C14H19N6+
SMILES:   [NH3+]CCCNc1nc2c(n1C)ccc1ncc(nc12)C
InChI:   InChI=1/C14H18N6/c1-9-8-17-10-4-5-11-13(12(10)18-9)19-14(20(11)2)16-7-3-6-15/h4-5,8H,3,6-7,15H2,1-2H3,(H,16,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.348 g/mol  logS: -1.57812  SlogP: 1.22802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156603  Sterimol/B1: 1.969  Sterimol/B2: 2.38401  Sterimol/B3: 2.38431
  Sterimol/B4: 9.22423  Sterimol/L: 15.9626 
 
 Surface and Volume Properties
  Accessible surface: 544.739  Positive charged surface: 440.086  Negative charged surface: 104.653  Volume: 273.125
  Hydrophobic surface: 379.935  Hydrophilic surface: 164.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03204145
PUBCHEM-ZINC05116399