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NCID-ZINC01603778

 MMsINC code: MMs02256411
Type: Neutral
Formula: C8H10N4S
SMILES:   S(C)c1nc(nc2n(ncc12)C)C
InChI:   InChI=1/C8H10N4S/c1-5-10-7-6(4-9-12(7)2)8(11-5)13-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.262 g/mol  logS: -2.55392  SlogP: 1.75282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299165  Sterimol/B1: 2.10832  Sterimol/B2: 2.51201  Sterimol/B3: 2.51282
  Sterimol/B4: 7.66444  Sterimol/L: 12.1283 
 
 Surface and Volume Properties
  Accessible surface: 396.991  Positive charged surface: 277.391  Negative charged surface: 114.837  Volume: 182.375
  Hydrophobic surface: 311.211  Hydrophilic surface: 85.78
 
 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.