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NANOSIN-ZINC01878763

 MMsINC code: MMs02199345
Type: Neutral
Formula: C22H16N2O4
SMILES:   OC(=O)c1ccc(\N=C/c2ccc(cc2)\C=N/c2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C22H16N2O4/c25-21(26)17-5-9-19(10-6-17)23-13-15-1-2-16(4-3-15)14-24-20-11-7-18(8-12-20)22(27)28/h1-14H,(H,25,26)(H,27,28)/b23-13-,24-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.951 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: 0.207242  Sterimol/B1: 2.87842  Sterimol/B2: 4.70231  Sterimol/B3: 5.07953
  Sterimol/B4: 6.80125  Sterimol/L: 15.6031 
 
 Surface and Volume Properties
  Accessible surface: 600.558  Positive charged surface: 359.097  Negative charged surface: 241.462  Volume: 345.75
  Hydrophobic surface: 342.99  Hydrophilic surface: 257.568
 
 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


MMs02199346
NANOSIN-ZINC01878763