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IBS-ZINC04816003

 MMsINC code: MMs01898145
Type: Tautomer
Formula: C17H18N4
SMILES:   n1c2c(n(CC)c1N=Nc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C17H18N4/c1-4-21-16-8-6-5-7-14(16)18-17(21)20-19-15-11-12(2)9-10-13(15)3/h5-11H,4H2,1-3H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -5.15473  SlogP: 5.35484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229036  Sterimol/B1: 2.06331  Sterimol/B2: 2.55973  Sterimol/B3: 3.45063
  Sterimol/B4: 8.05613  Sterimol/L: 15.8279 
 
 Surface and Volume Properties
  Accessible surface: 551.825  Positive charged surface: 338.706  Negative charged surface: 213.119  Volume: 287.125
  Hydrophobic surface: 496.708  Hydrophilic surface: 55.117
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01898144
IBS-ZINC04816003