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ASINEX-ZINC00137683

 MMsINC code: MMs00081231
Type: Neutral
Formula: C9H15N3OS
SMILES:   s1cc(nc1NC(=O)NC(C)(C)C)C
InChI:   InChI=1/C9H15N3OS/c1-6-5-14-8(10-6)11-7(13)12-9(2,3)4/h5H,1-4H3,(H2,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.305 g/mol  logS: -2.19458  SlogP: 2.37152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590198  Sterimol/B1: 2.62446  Sterimol/B2: 3.62292  Sterimol/B3: 3.62562
  Sterimol/B4: 4.20288  Sterimol/L: 14.1747 
 
 Surface and Volume Properties
  Accessible surface: 436.665  Positive charged surface: 279.347  Negative charged surface: 157.317  Volume: 205.875
  Hydrophobic surface: 303.108  Hydrophilic surface: 133.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.