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MMsINC code: MMs00412336

Type: Neutral
Formula: C₂₁H₁₃N₃O₃

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H13N3O3/c22-12-15(20-23-17-3-1-2-4-18(17)24-20)11-16-9-10-19(27-16)13-5-7-14(8-6-13)21(25)26/h1-11H,(H,23,24)(H,25,26)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2362 kcal/mol

Physical Properties
Molecular Weight: 355.353 g/mol	logS: -6.38679	SlogP: 4.58528	Reactive groups: 0

Topological Properties
Globularity: 2.01333e-07	Sterimol/B1: 2.099	Sterimol/B2: 2.10102	Sterimol/B3: 3.33446
Sterimol/B4: 6.58086	Sterimol/L: 20.7638

Surface and Volume Properties
Accessible surface: 611.292	Positive charged surface: 318.455	Negative charged surface: 292.837	Volume: 329.875
Hydrophobic surface: 428.792	Hydrophilic surface: 182.5

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

MMs00412337
ASINEX-ZINC04953624