MMsINC Database Search


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MMsINC code: MMs00350763

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O(CC#C)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O2/c1-3-11-25-19-14(7-6-10-18(19)24-2)12-15(13-21)20-22-16-8-4-5-9-17(16)23-20/h1,4-10,12H,11H2,2H3,(H,22,23)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.692 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.29005	SlogP: 3.64769	Reactive groups: 0

Topological Properties
Globularity: 0.176658	Sterimol/B1: 2.01097	Sterimol/B2: 4.08164	Sterimol/B3: 4.12109
Sterimol/B4: 9.68475	Sterimol/L: 14.024

Surface and Volume Properties
Accessible surface: 590.786	Positive charged surface: 339.185	Negative charged surface: 251.601	Volume: 322.625
Hydrophobic surface: 458.309	Hydrophilic surface: 132.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.