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IBS-ZINC04816272

 MMsINC code: MMs01898282
Type: Tautomer
Formula: C19H19N5
SMILES:   n1c2c(n(C)c1\C=N\c1nc3c(n1C(C)C)cccc3)cccc2
InChI:   InChI=1/C19H19N5/c1-13(2)24-17-11-7-5-9-15(17)22-19(24)20-12-18-21-14-8-4-6-10-16(14)23(18)3/h4-13H,1-3H3/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.396 g/mol  logS: -5.02502  SlogP: 4.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276611  Sterimol/B1: 2.37313  Sterimol/B2: 2.57287  Sterimol/B3: 4.87607
  Sterimol/B4: 7.54818  Sterimol/L: 17.7255 
 
 Surface and Volume Properties
  Accessible surface: 592.448  Positive charged surface: 378.398  Negative charged surface: 214.049  Volume: 321.125
  Hydrophobic surface: 495.312  Hydrophilic surface: 97.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01898281
IBS-ZINC04816272