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PUBCHEM-ZINC00435178

 MMsINC code: MMs02683230
Type: Neutral
Formula: C15H16N4O5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)C1=NNC(=O)C=C1
InChI:   InChI=1/C15H16N4O5/c1-22-11-6-9(7-12(23-2)14(11)24-3)8-16-19-15(21)10-4-5-13(20)18-17-10/h4-8H,1-3H3,(H,18,20)(H,19,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.316 g/mol  logS: -3.28666  SlogP: 0.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122477  Sterimol/B1: 2.12662  Sterimol/B2: 2.48266  Sterimol/B3: 3.12156
  Sterimol/B4: 9.37393  Sterimol/L: 18.6973 
 
 Surface and Volume Properties
  Accessible surface: 599.397  Positive charged surface: 433.141  Negative charged surface: 166.256  Volume: 294.25
  Hydrophobic surface: 391.879  Hydrophilic surface: 207.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02683231
PUBCHEM-ZINC00435178