MMsINC Database Search


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MMsINC code: MMs00173840

Type: Tautomer
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=C1/C(=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/h1-9,13,19H,(H,18,21)/b14-12-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4175 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -2.71045	SlogP: 1.8864	Reactive groups: 1

Topological Properties
Globularity: 0.277258	Sterimol/B1: 3.47653	Sterimol/B2: 3.51222	Sterimol/B3: 4.27409
Sterimol/B4: 6.63643	Sterimol/L: 12.6316

Surface and Volume Properties
Accessible surface: 461.833	Positive charged surface: 276.882	Negative charged surface: 184.951	Volume: 254.125
Hydrophobic surface: 292.614	Hydrophilic surface: 169.219

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00173838
ASINEX-ZINC00808069