MMsINC Database Search


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MMsINC code: MMs00173838

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C1C(C(=O)c2ccccc2)C(NC1=O)c1cccnc1

InChI:

InChI=1/C16H12N2O3/c19-14(10-5-2-1-3-6-10)12-13(18-16(21)15(12)20)11-7-4-8-17-9-11/h1-9,12-13H,(H,18,21)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5551 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -2.60879	SlogP: 1.4162	Reactive groups: 0

Topological Properties
Globularity: 0.159779	Sterimol/B1: 3.36466	Sterimol/B2: 3.71186	Sterimol/B3: 4.3657
Sterimol/B4: 6.8835	Sterimol/L: 13.2549

Surface and Volume Properties
Accessible surface: 492.603	Positive charged surface: 265.343	Negative charged surface: 227.26	Volume: 257
Hydrophobic surface: 340.306	Hydrophilic surface: 152.297

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00173840 ASINEX-ZINC00808069	MMs00173842 ASINEX-ZINC00808069	MMs00173839 ASINEX-ZINC00808069
MMs00173841 ASINEX-ZINC00808069