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MMsINC code: MMs01917901

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC(=O)c1ccccc1N\C=C(\C(=O)NCc1ccccc1)/C#N

InChI:

InChI=1/C18H15N3O3/c19-10-14(17(22)21-11-13-6-2-1-3-7-13)12-20-16-9-5-4-8-15(16)18(23)24/h1-9,12,20H,11H2,(H,21,22)(H,23,24)/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0009 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.75074	SlogP: 2.78698	Reactive groups: 0

Topological Properties
Globularity: 0.0328653	Sterimol/B1: 3.52588	Sterimol/B2: 3.83464	Sterimol/B3: 5.44414
Sterimol/B4: 5.78464	Sterimol/L: 18.3331

Surface and Volume Properties
Accessible surface: 585.976	Positive charged surface: 323.386	Negative charged surface: 262.59	Volume: 303.25
Hydrophobic surface: 400.112	Hydrophilic surface: 185.864

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01917902
IBS-ZINC05048495