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PUBCHEM-ZINC04258477

MMsINC code: MMs03107843

Type: Neutral
Formula: C18H19N5
SMILES:   n1cnc(NCc2cccnc2)cc1-c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H19N5/c1-23(2)16-7-5-15(6-8-16)17-10-18(22-13-21-17)20-12-14-4-3-9-19-11-14/h3-11,13H,12H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -3.22781  SlogP: 3.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264471  Sterimol/B1: 3.44128  Sterimol/B2: 3.79639  Sterimol/B3: 4.16918
  Sterimol/B4: 6.63652  Sterimol/L: 18.6663 
 
 Surface and Volume Properties
  Accessible surface: 589.099  Positive charged surface: 436.919  Negative charged surface: 146.87  Volume: 308.75
  Hydrophobic surface: 473.327  Hydrophilic surface: 115.772
 
 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.