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KEYORGANICS-ZINC01385832

 MMsINC code: MMs02096222
Type: Neutral
Formula: C14H19N6S+
SMILES:   S=C(NC)\C(=C(/N)\N1CCN(CC1)c1[nH+]cccc1)\C#N
InChI:   InChI=1/C14H18N6S/c1-17-14(21)11(10-15)13(16)20-8-6-19(7-9-20)12-4-2-3-5-18-12/h2-5H,6-9,16H2,1H3,(H,17,21)/p+1/b13-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.414 g/mol  logS: -2.50093  SlogP: -0.136616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118069  Sterimol/B1: 2.06248  Sterimol/B2: 3.99372  Sterimol/B3: 4.51063
  Sterimol/B4: 7.65406  Sterimol/L: 15.7806 
 
 Surface and Volume Properties
  Accessible surface: 543.241  Positive charged surface: 382.498  Negative charged surface: 160.743  Volume: 296.125
  Hydrophobic surface: 303.352  Hydrophilic surface: 239.889
 
 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


MMs02096223
KEYORGANICS-ZINC01385832