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CHEMBRIDGE-ZINC00135605

MMsINC code: MMs00590660

Type: Neutral
Formula: C12H17N3O2
SMILES:   O=C(C)c1c(nc(nc1NC(=O)C(C)C)C)C
InChI:   InChI=1/C12H17N3O2/c1-6(2)12(17)15-11-10(8(4)16)7(3)13-9(5)14-11/h6H,1-5H3,(H,13,14,15,17)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.82994  SlogP: 1.89054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796577  Sterimol/B1: 2.95402  Sterimol/B2: 3.68936  Sterimol/B3: 4.40231
  Sterimol/B4: 6.21218  Sterimol/L: 13.1698 
 
 Surface and Volume Properties
  Accessible surface: 476.094  Positive charged surface: 311.968  Negative charged surface: 164.126  Volume: 235
  Hydrophobic surface: 350.669  Hydrophilic surface: 125.425
 
 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.