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ASINEX-ZINC04186260

MMsINC code: MMs00316032

Type: Neutral
Formula: C17H18N4
SMILES:   n1c(NCc2ccccc2)c2c(nc1N(C)C)cccc2
InChI:   InChI=1/C17H18N4/c1-21(2)17-19-15-11-7-6-10-14(15)16(20-17)18-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.53919  SlogP: 3.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606815  Sterimol/B1: 3.45273  Sterimol/B2: 3.61716  Sterimol/B3: 3.61752
  Sterimol/B4: 8.47929  Sterimol/L: 14.945 
 
 Surface and Volume Properties
  Accessible surface: 542.814  Positive charged surface: 375.986  Negative charged surface: 161.293  Volume: 288.25
  Hydrophobic surface: 502.657  Hydrophilic surface: 40.157
 
 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.