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IBS-ZINC00103891

 MMsINC code: MMs01730026
Type: Neutral
Formula: C11H12N5S+
SMILES:   S(Cc1[nH+]c2c(n1C)cccc2)c1[nH]ncn1
InChI:   InChI=1/C11H11N5S/c1-16-9-5-3-2-4-8(9)14-10(16)6-17-11-12-7-13-15-11/h2-5,7H,6H2,1H3,(H,12,13,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -3.49556  SlogP: 2.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484097  Sterimol/B1: 2.15261  Sterimol/B2: 2.57529  Sterimol/B3: 3.93757
  Sterimol/B4: 6.52055  Sterimol/L: 15.0299 
 
 Surface and Volume Properties
  Accessible surface: 462.626  Positive charged surface: 315.149  Negative charged surface: 147.476  Volume: 225.75
  Hydrophobic surface: 240.56  Hydrophilic surface: 222.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01730027
IBS-ZINC00103891