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NCID-ZINC01628320

 MMsINC code: MMs02274153
Type: Neutral
Formula: C8H10N4S
SMILES:   S(CC)c1ncnc2ncn(c12)C
InChI:   InChI=1/C8H10N4S/c1-3-13-8-6-7(9-4-10-8)11-5-12(6)2/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.98684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.262 g/mol  logS: -3.02582  SlogP: 1.8345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294282  Sterimol/B1: 2.37546  Sterimol/B2: 2.51253  Sterimol/B3: 3.47531
  Sterimol/B4: 6.15377  Sterimol/L: 12.1096 
 
 Surface and Volume Properties
  Accessible surface: 385.447  Positive charged surface: 295.172  Negative charged surface: 90.275  Volume: 180.375
  Hydrophobic surface: 243.109  Hydrophilic surface: 142.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02274154
NCID-ZINC01628320