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MAYBRIDGE-ZINC01038314

 MMsINC code: MMs02152704
Type: Neutral
Formula: C12H11N5S
SMILES:   S=C1N=C(C=CN1)C=1C=Nc2n(nc(c2)C)C=1C
InChI:   InChI=1/C12H11N5S/c1-7-5-11-14-6-9(8(2)17(11)16-7)10-3-4-13-12(18)15-10/h3-6H,1-2H3,(H,13,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.321 g/mol  logS: -3.5446  SlogP: 1.98122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723694  Sterimol/B1: 3.35553  Sterimol/B2: 3.62412  Sterimol/B3: 4.8807
  Sterimol/B4: 5.01506  Sterimol/L: 14.5776 
 
 Surface and Volume Properties
  Accessible surface: 474.12  Positive charged surface: 244.117  Negative charged surface: 230.003  Volume: 233.625
  Hydrophobic surface: 304.096  Hydrophilic surface: 170.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.