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ASINEX-ZINC04067169

 MMsINC code: MMs00301650
Type: Neutral
Formula: C22H13N3O3
SMILES:   O1Cc2c(ccc(c2)-c2oc(cc2)\C=C(\C#N)/c2[nH]c3c(n2)cccc3)C1=O
InChI:   InChI=1/C22H13N3O3/c23-11-14(21-24-18-3-1-2-4-19(18)25-21)10-16-6-8-20(28-16)13-5-7-17-15(9-13)12-27-22(17)26/h1-10H,12H2,(H,24,25)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.364 g/mol  logS: -6.92152  SlogP: 4.82388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00155168  Sterimol/B1: 2.37844  Sterimol/B2: 2.37867  Sterimol/B3: 3.353
  Sterimol/B4: 6.84274  Sterimol/L: 20.2899 
 
 Surface and Volume Properties
  Accessible surface: 619.839  Positive charged surface: 332.32  Negative charged surface: 287.519  Volume: 339.625
  Hydrophobic surface: 445.179  Hydrophilic surface: 174.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.