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ASINEX-ZINC04993109

 MMsINC code: MMs00425320
Type: Ionized
Formula: C22H14N3O3-
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)/p-1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.372 g/mol  logS: -7.12116  SlogP: 3.559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00132809  Sterimol/B1: 2.12782  Sterimol/B2: 2.52084  Sterimol/B3: 3.82714
  Sterimol/B4: 6.96639  Sterimol/L: 21.1655 
 
 Surface and Volume Properties
  Accessible surface: 638.519  Positive charged surface: 313.866  Negative charged surface: 324.652  Volume: 346
  Hydrophobic surface: 462.323  Hydrophilic surface: 176.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00425319
ASINEX-ZINC04993109