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NCID-ZINC01869811

 MMsINC code: MMs02375838
Type: Neutral
Formula: C8H12N3S+
SMILES:   S(C)c1ccc(NC(=[NH2+])N)cc1
InChI:   InChI=1/C8H11N3S/c1-12-7-4-2-6(3-5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.3115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.271 g/mol  logS: -2.73195  SlogP: -0.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392499  Sterimol/B1: 2.67387  Sterimol/B2: 3.00703  Sterimol/B3: 3.29135
  Sterimol/B4: 4.4764  Sterimol/L: 13.1678 
 
 Surface and Volume Properties
  Accessible surface: 391.568  Positive charged surface: 250.439  Negative charged surface: 141.129  Volume: 178.625
  Hydrophobic surface: 199.376  Hydrophilic surface: 192.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02375839
NCID-ZINC01869811