MMsINC Database Search


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MMsINC code: MMs02187661

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

OC(=O)/C(/NC(=O)c1ccccc1)=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-11,19H,(H,20,21)(H,22,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0331 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.15602	SlogP: 3.0234	Reactive groups: 0

Topological Properties
Globularity: 0.0461924	Sterimol/B1: 2.63661	Sterimol/B2: 3.11969	Sterimol/B3: 3.63193
Sterimol/B4: 8.20918	Sterimol/L: 15.3954

Surface and Volume Properties
Accessible surface: 543.209	Positive charged surface: 272.969	Negative charged surface: 264.381	Volume: 286.875
Hydrophobic surface: 385.552	Hydrophilic surface: 157.657

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

MMs02187662
MDPI-ZINC04712377