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PUBCHEM-ZINC00263224

 MMsINC code: MMs02647622
Type: Tautomer
Formula: C14H16N4O4
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)CCC1C(=NNC1=O)C
InChI:   InChI=1/C14H16N4O4/c1-8-11(14(22)18-16-8)4-5-13(21)17-15-7-9-2-3-10(19)6-12(9)20/h2-3,6-7,11,19-20H,4-5H2,1H3,(H,17,21)(H,18,22)/b15-7+/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -1.75333  SlogP: 0.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299021  Sterimol/B1: 2.10227  Sterimol/B2: 2.53918  Sterimol/B3: 4.28348
  Sterimol/B4: 6.14988  Sterimol/L: 17.8193 
 
 Surface and Volume Properties
  Accessible surface: 552.227  Positive charged surface: 356.528  Negative charged surface: 195.699  Volume: 274.125
  Hydrophobic surface: 285.565  Hydrophilic surface: 266.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02647621
PUBCHEM-ZINC00263224