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TIMTEC-ZINC00057366

 MMsINC code: MMs03945454
Type: Neutral
Formula: C12H17N3O5
SMILES:   O1C(C2OC(OC2C1N1C=CC(=NC1=O)N)(C)C)CO
InChI:   InChI=1/C12H17N3O5/c1-12(2)19-8-6(5-16)18-10(9(8)20-12)15-4-3-7(13)14-11(15)17/h3-4,6,8-10,16H,5H2,1-2H3,(H2,13,14,17)/t6-,8-,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -1.62199  SlogP: -0.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819096  Sterimol/B1: 2.93425  Sterimol/B2: 3.81839  Sterimol/B3: 4.03744
  Sterimol/B4: 6.57204  Sterimol/L: 13.9266 
 
 Surface and Volume Properties
  Accessible surface: 485.289  Positive charged surface: 322.266  Negative charged surface: 163.023  Volume: 248.25
  Hydrophobic surface: 229.833  Hydrophilic surface: 255.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.