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PUBCHEM-ZINC06069207

 MMsINC code: MMs03522118
Type: Neutral
Formula: C8H10N4S
SMILES:   S(C)c1nc(c2ncn(c2n1)C)C
InChI:   InChI=1/C8H10N4S/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.262 g/mol  logS: -3.30248  SlogP: 1.75282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282039  Sterimol/B1: 2.14004  Sterimol/B2: 2.37602  Sterimol/B3: 2.51207
  Sterimol/B4: 7.20513  Sterimol/L: 11.9161 
 
 Surface and Volume Properties
  Accessible surface: 394.255  Positive charged surface: 277.856  Negative charged surface: 116.399  Volume: 181.125
  Hydrophobic surface: 305.914  Hydrophilic surface: 88.341
 
 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: no related molecules available.