MMsINC Database Search


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MMsINC code: MMs01719040

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/C#N)\C(OCc1cc(ccc1)C#N)=O

InChI:

InChI=1/C19H14N2O3/c1-23-18-7-5-14(6-8-18)10-17(12-21)19(22)24-13-16-4-2-3-15(9-16)11-20/h2-10H,13H2,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8146 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -4.8286	SlogP: 3.48367	Reactive groups: 0

Topological Properties
Globularity: 0.0421666	Sterimol/B1: 3.04793	Sterimol/B2: 3.84988	Sterimol/B3: 4.22296
Sterimol/B4: 6.48628	Sterimol/L: 17.9523

Surface and Volume Properties
Accessible surface: 594.847	Positive charged surface: 336.75	Negative charged surface: 258.097	Volume: 304.25
Hydrophobic surface: 404.343	Hydrophilic surface: 190.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.