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NCID-ZINC01666462

 MMsINC code: MMs02302666
Type: Neutral
Formula: C7H10N5S+
SMILES:   S(CC)c1nc(nc2[nH+]c[nH]c12)N
InChI:   InChI=1/C7H9N5S/c1-2-13-6-4-5(10-3-9-4)11-7(8)12-6/h3H,2H2,1H3,(H3,8,9,10,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.258 g/mol  logS: -3.43004  SlogP: 0.4662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176789  Sterimol/B1: 2.37455  Sterimol/B2: 2.37475  Sterimol/B3: 3.38086
  Sterimol/B4: 6.04178  Sterimol/L: 12.1262 
 
 Surface and Volume Properties
  Accessible surface: 388.686  Positive charged surface: 301.432  Negative charged surface: 87.2533  Volume: 175.5
  Hydrophobic surface: 119.867  Hydrophilic surface: 268.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02302667
NCID-ZINC01666462