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IBS-ZINC05557457

 MMsINC code: MMs01955856
Type: Tautomer
Formula: C18H19N5
SMILES:   n1c(nc2c(cccc2)c1N1CCN(CC1)C)-c1ncccc1
InChI:   InChI=1/C18H19N5/c1-22-10-12-23(13-11-22)18-14-6-2-3-7-15(14)20-17(21-18)16-8-4-5-9-19-16/h2-9H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -3.81614  SlogP: 2.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661821  Sterimol/B1: 3.5771  Sterimol/B2: 3.58041  Sterimol/B3: 3.86982
  Sterimol/B4: 9.08451  Sterimol/L: 15.1203 
 
 Surface and Volume Properties
  Accessible surface: 565.671  Positive charged surface: 423.301  Negative charged surface: 138.37  Volume: 307
  Hydrophobic surface: 510.966  Hydrophilic surface: 54.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01955855
IBS-ZINC05557457