MMsINC Database Search


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MMsINC code: MMs02333417

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O=C(\C=C(/O)\NC(=O)c1ccccc1)c1cccnc1

InChI:

InChI=1/C15H12N2O3/c18-13(12-7-4-8-16-10-12)9-14(19)17-15(20)11-5-2-1-3-6-11/h1-10,19H,(H,17,20)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7401 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.60798	SlogP: 2.0937	Reactive groups: 1

Topological Properties
Globularity: 0.000553239	Sterimol/B1: 2.14742	Sterimol/B2: 2.34093	Sterimol/B3: 3.29428
Sterimol/B4: 5.08146	Sterimol/L: 17.02

Surface and Volume Properties
Accessible surface: 502.006	Positive charged surface: 291.22	Negative charged surface: 210.786	Volume: 249.5
Hydrophobic surface: 387.536	Hydrophilic surface: 114.47

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02333419 NCID-ZINC01704683	MMs02333418 NCID-ZINC01704683	MMs02333420 NCID-ZINC01704683
MMs02333421 NCID-ZINC01704683