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IBS-ZINC04116224

MMsINC code: MMs01881095

Type: Neutral
Formula: C18H19N5+2
SMILES:   [nH+]1c[nH]cc1CCNc1cc2[n+](c3c(nc2cc1)cccc3)C
InChI:   InChI=1/C18H17N5/c1-23-17-5-3-2-4-15(17)22-16-7-6-13(10-18(16)23)20-9-8-14-11-19-12-21-14/h2-7,10-12H,8-9H2,1H3,(H,19,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -2.72776  SlogP: 2.36847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190132  Sterimol/B1: 1.969  Sterimol/B2: 2.64683  Sterimol/B3: 3.47301
  Sterimol/B4: 6.8538  Sterimol/L: 19.1558 
 
 Surface and Volume Properties
  Accessible surface: 574.747  Positive charged surface: 444.763  Negative charged surface: 129.983  Volume: 304.625
  Hydrophobic surface: 387.475  Hydrophilic surface: 187.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01881096
IBS-ZINC04116224