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ASINEX-ZINC04998973

 MMsINC code: MMs00428011
Type: Neutral
Formula: C13H19N4S+
SMILES:   S(CCC[NH2+]Cc1n(ccc1)C)c1ncccn1
InChI:   InChI=1/C13H18N4S/c1-17-9-2-5-12(17)11-14-6-4-10-18-13-15-7-3-8-16-13/h2-3,5,7-9,14H,4,6,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.01418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.389 g/mol  logS: -2.11325  SlogP: 1.6865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313305  Sterimol/B1: 2.04506  Sterimol/B2: 3.11507  Sterimol/B3: 4.03762
  Sterimol/B4: 6.11152  Sterimol/L: 17.8887 
 
 Surface and Volume Properties
  Accessible surface: 542.676  Positive charged surface: 390.011  Negative charged surface: 152.664  Volume: 267.875
  Hydrophobic surface: 420.743  Hydrophilic surface: 121.933
 
 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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Ions/Tautomers related molecules


MMs00428012
ASINEX-ZINC04998973