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ASINEX-ZINC04993109

 MMsINC code: MMs00425319
Type: Neutral
Formula: C22H15N3O3
SMILES:   o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C)-c1ccc(cc1)C(O)=O
InChI:   InChI=1/C22H15N3O3/c1-13-2-8-18-19(10-13)25-21(24-18)16(12-23)11-17-7-9-20(28-17)14-3-5-15(6-4-14)22(26)27/h2-11H,1H3,(H,24,25)(H,26,27)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.38 g/mol  logS: -6.86071  SlogP: 4.8937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0011995  Sterimol/B1: 2.10177  Sterimol/B2: 2.51205  Sterimol/B3: 3.29802
  Sterimol/B4: 6.97393  Sterimol/L: 21.6431 
 
 Surface and Volume Properties
  Accessible surface: 637.18  Positive charged surface: 342.105  Negative charged surface: 295.075  Volume: 346.5
  Hydrophobic surface: 455.191  Hydrophilic surface: 181.989
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00425320
ASINEX-ZINC04993109