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FDA-ZINC03830560

 MMsINC code: MMs01726460
Type: Neutral
Formula: C10H17N6S+
SMILES:   S(Cc1[nH+]c[nH]c1C)CCN\C(=N/C#N)\NC
InChI:   InChI=1/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.48407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.354 g/mol  logS: -1.93835  SlogP: 0.282904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361019  Sterimol/B1: 2.28737  Sterimol/B2: 2.33094  Sterimol/B3: 4.00148
  Sterimol/B4: 5.80864  Sterimol/L: 17.403 
 
 Surface and Volume Properties
  Accessible surface: 527.421  Positive charged surface: 411.189  Negative charged surface: 116.231  Volume: 250.25
  Hydrophobic surface: 277.555  Hydrophilic surface: 249.866
 
 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


MMs01726461
FDA-ZINC03830560