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CHEMBRIDGE-ZINC04754228

 MMsINC code: MMs00784106
Type: Neutral
Formula: C22H16N2O4
SMILES:   OC(=O)c1cc(\N=C\c2ccc(cc2)\C=N\c2cc(ccc2)C(O)=O)ccc1
InChI:   InChI=1/C22H16N2O4/c25-21(26)17-3-1-5-19(11-17)23-13-15-7-9-16(10-8-15)14-24-20-6-2-4-18(12-20)22(27)28/h1-14H,(H,25,26)(H,27,28)/b23-13+,24-14+

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Potential Energy
Epot(MMFF94)=77.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -5.17316  SlogP: 4.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307473  Sterimol/B1: 2.25947  Sterimol/B2: 3.90534  Sterimol/B3: 5.07497
  Sterimol/B4: 5.09583  Sterimol/L: 21.9456 
 
 Surface and Volume Properties
  Accessible surface: 669.531  Positive charged surface: 378.101  Negative charged surface: 291.43  Volume: 351.375
  Hydrophobic surface: 445.519  Hydrophilic surface: 224.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00784107
CHEMBRIDGE-ZINC04754228