MMsINC Database Search


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MMsINC code: MMs01977150

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C1NC(Nc2cc(ccc2)C(O)=O)=Cc2c1cccc2

InChI:

InChI=1/C16H12N2O3/c19-15-13-7-2-1-4-10(13)9-14(18-15)17-12-6-3-5-11(8-12)16(20)21/h1-9H,(H,20,21)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1529 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.84094	SlogP: 2.5387	Reactive groups: 0

Topological Properties
Globularity: 0.0443291	Sterimol/B1: 2.17028	Sterimol/B2: 3.00684	Sterimol/B3: 3.90187
Sterimol/B4: 5.28763	Sterimol/L: 16.5972

Surface and Volume Properties
Accessible surface: 498.288	Positive charged surface: 272.096	Negative charged surface: 226.192	Volume: 255.75
Hydrophobic surface: 318.417	Hydrophilic surface: 179.871

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01977151
IFLAB-ZINC00195946