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ASINEX-ZINC00273241

MMsINC code: MMs00105186

Type: Neutral
Formula: C17H19N5
SMILES:   n1c(cc(nc1Nc1nc(c2c(n1)c(cc(c2)C)C)C)C)C
InChI:   InChI=1/C17H19N5/c1-9-6-10(2)15-14(7-9)13(5)20-17(21-15)22-16-18-11(3)8-12(4)19-16/h6-8H,1-5H3,(H,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.374 g/mol  logS: -5.43564  SlogP: 3.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120015  Sterimol/B1: 2.51219  Sterimol/B2: 2.51517  Sterimol/B3: 3.4291
  Sterimol/B4: 6.30643  Sterimol/L: 16.497 
 
 Surface and Volume Properties
  Accessible surface: 554.385  Positive charged surface: 369.895  Negative charged surface: 179.179  Volume: 295.75
  Hydrophobic surface: 476.423  Hydrophilic surface: 77.962
 
 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.