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IBS-ZINC02299414

 MMsINC code: MMs01827119
Type: Neutral
Formula: C8H10N3S+
SMILES:   S(C)c1[nH+]c2c(n1C)ccnc2
InChI:   InChI=1/C8H9N3S/c1-11-7-3-4-9-5-6(7)10-8(11)12-2/h3-5H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.93019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.255 g/mol  logS: -2.0392  SlogP: 1.4685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736942  Sterimol/B1: 2.18411  Sterimol/B2: 2.90621  Sterimol/B3: 3.08727
  Sterimol/B4: 6.49658  Sterimol/L: 11.6996 
 
 Surface and Volume Properties
  Accessible surface: 368.061  Positive charged surface: 267.321  Negative charged surface: 100.74  Volume: 170.625
  Hydrophobic surface: 219.373  Hydrophilic surface: 148.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01827120
IBS-ZINC02299414