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FDA-ZINC03830560

 MMsINC code: MMs01726461
Type: Tautomer
Formula: C10H16N6S
SMILES:   S(Cc1nc[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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.346 g/mol  logS: -1.96274  SlogP: 0.863804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614588  Sterimol/B1: 2.07132  Sterimol/B2: 3.29876  Sterimol/B3: 3.95111
  Sterimol/B4: 5.52399  Sterimol/L: 16.9214 
 
 Surface and Volume Properties
  Accessible surface: 506.429  Positive charged surface: 379.735  Negative charged surface: 126.694  Volume: 240.625
  Hydrophobic surface: 293.224  Hydrophilic surface: 213.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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MMs01726460
FDA-ZINC03830560