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NCID-ZINC01611356

 MMsINC code: MMs02262022
Type: Neutral
Formula: C22H20N6O4
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3cc(ccc3c4)\C=N\NC(N)=N)C2=O)C(O)(CC)C1
=O
InChI:   InChI=1/C22H20N6O4/c1-2-22(31)15-7-17-18-13(9-28(17)19(29)14(15)10-32-20(22)30)6-12-4-3-11(5-16(12)26-18)8-25-27-21(23)24/h3-8,31H,2,9-10H2,1H3,(H4,23,24,27)/b25-8+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.44 g/mol  logS: -4.95088  SlogP: 1.00937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141169  Sterimol/B1: 2.11884  Sterimol/B2: 2.41571  Sterimol/B3: 4.06219
  Sterimol/B4: 8.80886  Sterimol/L: 20.786 
 
 Surface and Volume Properties
  Accessible surface: 689.772  Positive charged surface: 434.414  Negative charged surface: 249.4  Volume: 383.375
  Hydrophobic surface: 336.746  Hydrophilic surface: 353.026
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.