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ASINEX-ZINC01926933

 MMsINC code: MMs00260098
Type: Neutral
Formula: C12H15N3O
SMILES:   O=C(NC(C)C)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C12H15N3O/c1-9(2)14-12(16)7-15-8-13-10-5-3-4-6-11(10)15/h3-6,8-9H,7H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -2.52558  SlogP: 1.8273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666442  Sterimol/B1: 2.88299  Sterimol/B2: 3.48469  Sterimol/B3: 4.50329
  Sterimol/B4: 4.59055  Sterimol/L: 13.7234 
 
 Surface and Volume Properties
  Accessible surface: 446.209  Positive charged surface: 297.951  Negative charged surface: 148.258  Volume: 221
  Hydrophobic surface: 342.691  Hydrophilic surface: 103.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.