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CHEMBRIDGE-ZINC04756109

 MMsINC code: MMs00785462
Type: Neutral
Formula: C24H16N4O3
SMILES:   o1c(ccc1C(O)=O)Cn1cc(c2c1cccc2)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H16N4O3/c25-12-15(23-26-19-6-2-3-7-20(19)27-23)11-16-13-28(21-8-4-1-5-18(16)21)14-17-9-10-22(31-17)24(29)30/h1-11,13H,14H2,(H,26,27)(H,29,30)/b15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.417 g/mol  logS: -6.09634  SlogP: 5.18768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19961  Sterimol/B1: 2.48953  Sterimol/B2: 2.83232  Sterimol/B3: 7.22201
  Sterimol/B4: 8.52406  Sterimol/L: 16.6636 
 
 Surface and Volume Properties
  Accessible surface: 663.97  Positive charged surface: 352.06  Negative charged surface: 306.958  Volume: 378
  Hydrophobic surface: 451.147  Hydrophilic surface: 212.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00785463
CHEMBRIDGE-ZINC04756109