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ENAMINE-ZINC03165018

 MMsINC code: MMs01292302
Type: Neutral
Formula: C13H14N5S+
SMILES:   S(Cc1cnc(nc1N)C)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C13H13N5S/c1-8-15-6-9(12(14)16-8)7-19-13-17-10-4-2-3-5-11(10)18-13/h2-6H,7H2,1H3,(H,17,18)(H2,14,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.0509553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.356 g/mol  logS: -4.09852  SlogP: 2.22132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149528  Sterimol/B1: 2.5103  Sterimol/B2: 3.39255  Sterimol/B3: 3.42589
  Sterimol/B4: 5.0937  Sterimol/L: 16.8509 
 
 Surface and Volume Properties
  Accessible surface: 512.417  Positive charged surface: 340.384  Negative charged surface: 172.033  Volume: 253.125
  Hydrophobic surface: 307.688  Hydrophilic surface: 204.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01292303
ENAMINE-ZINC03165018