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ASINEX-ZINC04726087

 MMsINC code: MMs00366743
Type: Neutral
Formula: C20H17N3O4
SMILES:   O(CC(O)=O)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C20H17N3O4/c1-12-6-7-15-16(8-12)23-20(22-15)14(10-21)9-13-4-3-5-17(26-2)19(13)27-11-18(24)25/h3-9H,11H2,1-2H3,(H,22,23)(H,24,25)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.84116  SlogP: 3.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418114  Sterimol/B1: 2.45173  Sterimol/B2: 4.61047  Sterimol/B3: 5.24083
  Sterimol/B4: 6.52202  Sterimol/L: 18.2689 
 
 Surface and Volume Properties
  Accessible surface: 630.96  Positive charged surface: 389.149  Negative charged surface: 241.811  Volume: 337.125
  Hydrophobic surface: 432.13  Hydrophilic surface: 198.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00366744
ASINEX-ZINC04726087