MMsINC Database Search


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MMsINC code: MMs01735588

Type: Neutral
Formula: C₁₉H₁₄N₂O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2cn(nc2)-c2ccccc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7907 kcal/mol

Physical Properties
Molecular Weight: 318.332 g/mol	logS: -4.3574	SlogP: 3.5842	Reactive groups: 1

Topological Properties
Globularity: 0.0439545	Sterimol/B1: 2.21896	Sterimol/B2: 2.37844	Sterimol/B3: 4.26212
Sterimol/B4: 6.96219	Sterimol/L: 17.9316

Surface and Volume Properties
Accessible surface: 560.233	Positive charged surface: 306.317	Negative charged surface: 253.916	Volume: 295
Hydrophobic surface: 452.522	Hydrophilic surface: 107.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.