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ASINEX-ZINC00513479

 MMsINC code: MMs00137682
Type: Neutral
Formula: C14H15N3O
SMILES:   o1cccc1CNc1nc2c(n1CC)cccc2
InChI:   InChI=1/C14H15N3O/c1-2-17-13-8-4-3-7-12(13)16-14(17)15-10-11-6-5-9-18-11/h3-9H,2,10H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -3.94347  SlogP: 3.7941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526986  Sterimol/B1: 2.53473  Sterimol/B2: 2.75763  Sterimol/B3: 3.81262
  Sterimol/B4: 7.52589  Sterimol/L: 15.0867 
 
 Surface and Volume Properties
  Accessible surface: 489.925  Positive charged surface: 289.638  Negative charged surface: 200.287  Volume: 241.375
  Hydrophobic surface: 412.259  Hydrophilic surface: 77.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.