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IBS-ZINC00554681

 MMsINC code: MMs01755140
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1c2c(CC(OC2)CCC)c2c1ncnc2N
InChI:   InChI=1/C12H15N3OS/c1-2-3-7-4-8-9(5-16-7)17-12-10(8)11(13)14-6-15-12/h6-7H,2-5H2,1H3,(H2,13,14,15)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -4.082  SlogP: 2.78127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314126  Sterimol/B1: 2.69203  Sterimol/B2: 2.89167  Sterimol/B3: 3.79625
  Sterimol/B4: 5.59666  Sterimol/L: 15.1367 
 
 Surface and Volume Properties
  Accessible surface: 452.288  Positive charged surface: 312.645  Negative charged surface: 134.615  Volume: 232.125
  Hydrophobic surface: 277.034  Hydrophilic surface: 175.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.