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IBS-ZINC00552242

 MMsINC code: MMs01754450
Type: Neutral
Formula: C17H16N4O4
SMILES:   O(C)c1cc(cc(OC)c1O)\C=N\NC(=O)c1cc2[nH]cnc2cc1
InChI:   InChI=1/C17H16N4O4/c1-24-14-5-10(6-15(25-2)16(14)22)8-20-21-17(23)11-3-4-12-13(7-11)19-9-18-12/h3-9,22H,1-2H3,(H,18,19)(H,21,23)/b20-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.339 g/mol  logS: -3.69666  SlogP: 2.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00409159  Sterimol/B1: 2.07713  Sterimol/B2: 2.38001  Sterimol/B3: 2.39541
  Sterimol/B4: 9.27672  Sterimol/L: 18.8815 
 
 Surface and Volume Properties
  Accessible surface: 609.726  Positive charged surface: 436.909  Negative charged surface: 172.818  Volume: 306.25
  Hydrophobic surface: 416.43  Hydrophilic surface: 193.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01754451
IBS-ZINC00552242