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IBS-ZINC04600518

 MMsINC code: MMs01887260
Type: Tautomer
Formula: C19H21N5O5
SMILES:   O(C)c1cc(OC)ccc1NC(=O)C(=O)NN\C(=C\C(=O)Nc1ncccc1)\C
InChI:   InChI=1/C19H21N5O5/c1-12(10-17(25)22-16-6-4-5-9-20-16)23-24-19(27)18(26)21-14-8-7-13(28-2)11-15(14)29-3/h4-11,23H,1-3H3,(H,21,26)(H,24,27)(H,20,22,25)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.407 g/mol  logS: -3.18587  SlogP: 1.2006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00973616  Sterimol/B1: 2.34702  Sterimol/B2: 2.36238  Sterimol/B3: 3.82931
  Sterimol/B4: 9.16331  Sterimol/L: 20.5895 
 
 Surface and Volume Properties
  Accessible surface: 699.703  Positive charged surface: 482.727  Negative charged surface: 216.976  Volume: 364
  Hydrophobic surface: 523.896  Hydrophilic surface: 175.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs01887259
IBS-ZINC04600518