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IBS-ZINC04599301

 MMsINC code: MMs01887203
Type: Neutral
Formula: C17H20N4O4
SMILES:   O(C)c1cc(OC)ccc1C(c1c([nH]nc1O)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/h5-7,15H,1-4H3,(H2,18,20,22)(H2,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -2.32851  SlogP: 2.35824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277835  Sterimol/B1: 3.85498  Sterimol/B2: 3.9325  Sterimol/B3: 5.23169
  Sterimol/B4: 6.46084  Sterimol/L: 13.8812 
 
 Surface and Volume Properties
  Accessible surface: 544.894  Positive charged surface: 392.641  Negative charged surface: 152.253  Volume: 313.625
  Hydrophobic surface: 332.792  Hydrophilic surface: 212.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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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Ions/Tautomers related molecules


MMs01887204
IBS-ZINC04599301