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CHEMBLOCK-ZINC04624578

 MMsINC code: MMs00564495
Type: Tautomer
Formula: C19H20N4O2
SMILES:   O=C/1N(C2Nc3c(N(C2\C\1=C(\O)/C)CC)cccc3)c1ncccc1
InChI:   InChI=1/C19H20N4O2/c1-3-22-14-9-5-4-8-13(14)21-18-17(22)16(12(2)24)19(25)23(18)15-10-6-7-11-20-15/h4-11,17-18,21,24H,3H2,1-2H3/b16-12+/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -2.75478  SlogP: 2.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144896  Sterimol/B1: 3.44627  Sterimol/B2: 4.00916  Sterimol/B3: 5.47203
  Sterimol/B4: 7.43631  Sterimol/L: 13.5798 
 
 Surface and Volume Properties
  Accessible surface: 543.899  Positive charged surface: 363.146  Negative charged surface: 180.753  Volume: 319.875
  Hydrophobic surface: 436.016  Hydrophilic surface: 107.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00564494
CHEMBLOCK-ZINC04624578