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PUBCHEM-ZINC06276309

 MMsINC code: MMs03653660
Type: Neutral
Formula: C8H11N3S
SMILES:   S=C(Nc1nc(ccc1)C)NC
InChI:   InChI=1/C8H11N3S/c1-6-4-3-5-7(10-6)11-8(12)9-2/h3-5H,1-2H3,(H2,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.263 g/mol  logS: -2.01134  SlogP: 1.30622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174255  Sterimol/B1: 2.09331  Sterimol/B2: 2.45063  Sterimol/B3: 2.51364
  Sterimol/B4: 6.56278  Sterimol/L: 12.2349 
 
 Surface and Volume Properties
  Accessible surface: 381.097  Positive charged surface: 259.461  Negative charged surface: 121.637  Volume: 175.25
  Hydrophobic surface: 277.034  Hydrophilic surface: 104.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.