MMsINC Database Search


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MMsINC code: MMs01686715

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1O)\C=C\C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C17H14N2O3/c1-22-15-8-6-11(10-14(15)20)7-9-16-18-13-5-3-2-4-12(13)17(21)19-16/h2-10,20H,1H3,(H,18,19,21)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4186 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.1536	SlogP: 2.8876	Reactive groups: 0

Topological Properties
Globularity: 0.00304895	Sterimol/B1: 2.35813	Sterimol/B2: 2.39153	Sterimol/B3: 3.99247
Sterimol/B4: 5.43049	Sterimol/L: 18.2696

Surface and Volume Properties
Accessible surface: 545.02	Positive charged surface: 332.703	Negative charged surface: 212.317	Volume: 277.625
Hydrophobic surface: 403.389	Hydrophilic surface: 141.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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.