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IBS-ZINC04599301

 MMsINC code: MMs01887204
Type: Tautomer
Formula: C17H20N4O4
SMILES:   O(C)c1cc(OC)ccc1C(C1C(=NNC1=O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C17H20N4O4/c1-8-13(16(22)20-18-8)15(14-9(2)19-21-17(14)23)11-6-5-10(24-3)7-12(11)25-4/h5-7,13,15H,1-4H3,(H,20,22)(H2,19,21,23)/t13-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -2.48516  SlogP: 1.69472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328672  Sterimol/B1: 3.30226  Sterimol/B2: 5.15331  Sterimol/B3: 5.48842
  Sterimol/B4: 7.11489  Sterimol/L: 14.1986 
 
 Surface and Volume Properties
  Accessible surface: 550.559  Positive charged surface: 379.718  Negative charged surface: 170.842  Volume: 315.25
  Hydrophobic surface: 342.87  Hydrophilic surface: 207.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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:


MMs01887203
IBS-ZINC04599301