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NCID-ZINC01581322

 MMsINC code: MMs02238726
Type: Neutral
Formula: C6H6N4S
SMILES:   S=C1N=CNc2n(cnc12)C
InChI:   InChI=1/C6H6N4S/c1-10-3-9-4-5(10)7-2-8-6(4)11/h2-3H,1H3,(H,7,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.208 g/mol  logS: -2.30342  SlogP: 0.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220909  Sterimol/B1: 2.33153  Sterimol/B2: 2.51311  Sterimol/B3: 3.16547
  Sterimol/B4: 5.31865  Sterimol/L: 10.307 
 
 Surface and Volume Properties
  Accessible surface: 333.44  Positive charged surface: 216.343  Negative charged surface: 117.097  Volume: 144
  Hydrophobic surface: 168.176  Hydrophilic surface: 165.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.