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NCID-ZINC01603551

 MMsINC code: MMs02256205
Type: Neutral
Formula: C7H10N5S+
SMILES:   S=C1NC(=Nc2[nH+]c[nH]c12)NCC
InChI:   InChI=1/C7H9N5S/c1-2-8-7-11-5-4(6(13)12-7)9-3-10-5/h3H,2H2,1H3,(H3,8,9,10,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.9793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.258 g/mol  logS: -2.65717  SlogP: -0.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157302  Sterimol/B1: 2.37161  Sterimol/B2: 2.37195  Sterimol/B3: 3.67893
  Sterimol/B4: 5.88472  Sterimol/L: 12.3825 
 
 Surface and Volume Properties
  Accessible surface: 392.923  Positive charged surface: 284.294  Negative charged surface: 108.629  Volume: 177.875
  Hydrophobic surface: 122.688  Hydrophilic surface: 270.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02256206
NCID-ZINC01603551