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MAYBRIDGE-ZINC00166032

 MMsINC code: MMs02145103
Type: Neutral
Formula: C12H17N3O2
SMILES:   O=C1n2nc(cc2NC(=C1)COC)C(C)(C)C
InChI:   InChI=1/C12H17N3O2/c1-12(2,3)9-6-10-13-8(7-17-4)5-11(16)15(10)14-9/h5-6,13H,7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.99151  SlogP: 1.7766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04676  Sterimol/B1: 2.21218  Sterimol/B2: 3.07089  Sterimol/B3: 4.89192
  Sterimol/B4: 5.25502  Sterimol/L: 15.1413 
 
 Surface and Volume Properties
  Accessible surface: 474.392  Positive charged surface: 325.992  Negative charged surface: 148.399  Volume: 231
  Hydrophobic surface: 329.152  Hydrophilic surface: 145.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.