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NCID-ZINC01682319

 MMsINC code: MMs02316093
Type: Neutral
Formula: C11H11N6S+
SMILES:   S(Cc1cccnc1)c1nc(nc2[nH+]c[nH]c12)N
InChI:   InChI=1/C11H10N6S/c12-11-16-9-8(14-6-15-9)10(17-11)18-5-7-2-1-3-13-4-7/h1-4,6H,5H2,(H3,12,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.81393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.317 g/mol  logS: -3.61259  SlogP: 1.3079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518549  Sterimol/B1: 2.38924  Sterimol/B2: 4.69713  Sterimol/B3: 4.74451
  Sterimol/B4: 5.24594  Sterimol/L: 14.8661 
 
 Surface and Volume Properties
  Accessible surface: 475.578  Positive charged surface: 358.984  Negative charged surface: 116.594  Volume: 232.75
  Hydrophobic surface: 207.391  Hydrophilic surface: 268.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs02316094
NCID-ZINC01682319